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ASINEX-ZINC04230957

 MMsINC code: MMs00320472
Type: Neutral
Formula: C23H26N2O4
SMILES:   O(CC)c1ccc(cc1)C(=O)N(CC1=Cc2cc(ccc2NC1=O)C)CCCO
InChI:   InChI=1/C23H26N2O4/c1-3-29-20-8-6-17(7-9-20)23(28)25(11-4-12-26)15-19-14-18-13-16(2)5-10-21(18)24-22(19)27/h5-10,13-14,26H,3-4,11-12,15H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.91  SlogP: 3.25402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128733  Sterimol/B1: 2.53592  Sterimol/B2: 3.11693  Sterimol/B3: 6.42402
  Sterimol/B4: 9.5336  Sterimol/L: 18.7814 
 
 Surface and Volume Properties
  Accessible surface: 689.136  Positive charged surface: 454.062  Negative charged surface: 235.074  Volume: 385.375
  Hydrophobic surface: 521.374  Hydrophilic surface: 167.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.