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ENAMINE-ZINC06880801

 MMsINC code: MMs01709079
Type: Neutral
Formula: C25H24N4O
SMILES:   O=C(N1CCCc2c1cccc2)c1cc(nc2n(ncc12)C(C)C)-c1ccccc1
InChI:   InChI=1/C25H24N4O/c1-17(2)29-24-21(16-26-29)20(15-22(27-24)18-9-4-3-5-10-18)25(30)28-14-8-12-19-11-6-7-13-23(19)28/h3-7,9-11,13,15-17H,8,12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -6.83977  SlogP: 5.36767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987058  Sterimol/B1: 2.57246  Sterimol/B2: 2.64914  Sterimol/B3: 5.72373
  Sterimol/B4: 10.7168  Sterimol/L: 16.5694 
 
 Surface and Volume Properties
  Accessible surface: 670.557  Positive charged surface: 417.184  Negative charged surface: 243.792  Volume: 393
  Hydrophobic surface: 592.522  Hydrophilic surface: 78.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.