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COMGENEX-ZINC04805164

 MMsINC code: MMs01163136
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(Nc1ccccc1CC)N(Cc1n(ccc1)Cc1cc(ccc1)C)CC=C
InChI:   InChI=1/C25H29N3O/c1-4-15-28(25(29)26-24-14-7-6-12-22(24)5-2)19-23-13-9-16-27(23)18-21-11-8-10-20(3)17-21/h4,6-14,16-17H,1,5,15,18-19H2,2-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -4.99399  SlogP: 6.16009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167895  Sterimol/B1: 4.52486  Sterimol/B2: 5.4395  Sterimol/B3: 5.5599
  Sterimol/B4: 7.03279  Sterimol/L: 16.8498 
 
 Surface and Volume Properties
  Accessible surface: 702.149  Positive charged surface: 412.256  Negative charged surface: 289.893  Volume: 411.375
  Hydrophobic surface: 585.26  Hydrophilic surface: 116.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.