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ASINEX-ZINC04952163

MMsINC code: MMs00411743

Type: Neutral
Formula: C24H25NO5
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCCCCC(O)=O)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H25NO5/c1-16-11-13-17(14-12-16)21-20(22(28)18-8-4-2-5-9-18)23(29)24(30)25(21)15-7-3-6-10-19(26)27/h2,4-5,8-9,11-14,20-21H,3,6-7,10,15H2,1H3,(H,26,27)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -4.71793  SlogP: 3.68702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100816  Sterimol/B1: 1.99072  Sterimol/B2: 3.31015  Sterimol/B3: 5.78654
  Sterimol/B4: 11.5784  Sterimol/L: 19.3267 
 
 Surface and Volume Properties
  Accessible surface: 707.966  Positive charged surface: 405.638  Negative charged surface: 302.327  Volume: 392
  Hydrophobic surface: 514.022  Hydrophilic surface: 193.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00411752
ASINEX-ZINC04952163


MMs00411748
ASINEX-ZINC04952163


MMs00411746
ASINEX-ZINC04952163


MMs00411749
ASINEX-ZINC04952163


MMs00411751
ASINEX-ZINC04952163


MMs00411744
ASINEX-ZINC04952163


MMs00411745
ASINEX-ZINC04952163


MMs00411747
ASINEX-ZINC04952163


MMs00411750
ASINEX-ZINC04952163