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ENAMINE-ZINC03263697

 MMsINC code: MMs01338269
Type: Neutral
Formula: C31H30N2O3
SMILES:   O(C(=O)C(c1ccccc1)c1ccccc1)CC(=O)Nc1ccc(N(C(C)C)c2ccccc2)cc1
InChI:   InChI=1/C31H30N2O3/c1-23(2)33(27-16-10-5-11-17-27)28-20-18-26(19-21-28)32-29(34)22-36-31(35)30(24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3-21,23,30H,22H2,1-2H3,(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.592 g/mol  logS: -7.87266  SlogP: 6.5469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478495  Sterimol/B1: 2.30343  Sterimol/B2: 2.4492  Sterimol/B3: 5.82366
  Sterimol/B4: 8.5568  Sterimol/L: 21.8503 
 
 Surface and Volume Properties
  Accessible surface: 825.317  Positive charged surface: 488.257  Negative charged surface: 337.06  Volume: 485.25
  Hydrophobic surface: 714.035  Hydrophilic surface: 111.282
 
 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.