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ENAMINE-ZINC03324044

 MMsINC code: MMs01371963
Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)CN(CC(=O)NC(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C25H24N4O2/c1-29(16-22-26-21-15-9-8-14-20(21)25(31)27-22)17-23(30)28-24(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,24H,16-17H2,1H3,(H,28,30)(H,26,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -5.79771  SlogP: 3.3931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919872  Sterimol/B1: 3.01945  Sterimol/B2: 3.05298  Sterimol/B3: 6.26083
  Sterimol/B4: 7.52048  Sterimol/L: 19.382 
 
 Surface and Volume Properties
  Accessible surface: 713.875  Positive charged surface: 437.774  Negative charged surface: 276.101  Volume: 404.5
  Hydrophobic surface: 606.472  Hydrophilic surface: 107.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.