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ASINEX-ZINC04042364

 MMsINC code: MMs00298038
Type: Neutral
Formula: C26H36N2O3
SMILES:   O=C1C2=C(N=C(C)C(C(OCCCCC)=O)C2c2ccc(N(C)C)cc2)CC(C1)(C)C
InChI:   InChI=1/C26H36N2O3/c1-7-8-9-14-31-25(30)22-17(2)27-20-15-26(3,4)16-21(29)24(20)23(22)18-10-12-19(13-11-18)28(5)6/h10-13,22-23H,7-9,14-16H2,1-6H3/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.585 g/mol  logS: -5.58547  SlogP: 5.3035  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0927289  Sterimol/B1: 3.05466  Sterimol/B2: 4.06741  Sterimol/B3: 4.93944
  Sterimol/B4: 9.38864  Sterimol/L: 20.5425 
 
 Surface and Volume Properties
  Accessible surface: 744.437  Positive charged surface: 565.941  Negative charged surface: 178.497  Volume: 439.875
  Hydrophobic surface: 638.46  Hydrophilic surface: 105.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00298039
ASINEX-ZINC04042364


MMs00298040
ASINEX-ZINC04042364


MMs00298041
ASINEX-ZINC04042364