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COMGENEX-ZINC06670812

 MMsINC code: MMs01177772
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C(N(CCCC)CC(=O)N(Cc1ccc(cc1)C)CCc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C27H35N3O2/c1-4-6-16-29(26(31)5-2)20-27(32)30(19-22-13-11-21(3)12-14-22)17-15-23-18-28-25-10-8-7-9-24(23)25/h7-14,18,28H,4-6,15-17,19-20H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -5.33812  SlogP: 5.35269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114348  Sterimol/B1: 3.08082  Sterimol/B2: 5.23534  Sterimol/B3: 7.09853
  Sterimol/B4: 9.04797  Sterimol/L: 18.4108 
 
 Surface and Volume Properties
  Accessible surface: 785.588  Positive charged surface: 510.099  Negative charged surface: 270.681  Volume: 461.25
  Hydrophobic surface: 646.749  Hydrophilic surface: 138.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.