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COMGENEX-ZINC00735354

 MMsINC code: MMs01125732
Type: Neutral
Formula: C25H31N3O2
SMILES:   O=C(N1CCCC1)c1cc(NC(=O)c2ccccc2C)ccc1N1CCC(CC1)C
InChI:   InChI=1/C25H31N3O2/c1-18-11-15-27(16-12-18)23-10-9-20(17-22(23)25(30)28-13-5-6-14-28)26-24(29)21-8-4-3-7-19(21)2/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -5.61809  SlogP: 4.71962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458615  Sterimol/B1: 2.18508  Sterimol/B2: 3.21223  Sterimol/B3: 3.97247
  Sterimol/B4: 10.6948  Sterimol/L: 18.9975 
 
 Surface and Volume Properties
  Accessible surface: 706.519  Positive charged surface: 507.979  Negative charged surface: 198.54  Volume: 412
  Hydrophobic surface: 630.758  Hydrophilic surface: 75.761
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.