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ENAMINE-ZINC06646526

MMsINC code: MMs01689204

Type: Neutral
Formula: C23H20N4O
SMILES:   O=C(Nc1ccccc1CC)c1cn(nc1-c1cccnc1)-c1ccccc1
InChI:   InChI=1/C23H20N4O/c1-2-17-9-6-7-13-21(17)25-23(28)20-16-27(19-11-4-3-5-12-19)26-22(20)18-10-8-14-24-15-18/h3-16H,2H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.44 g/mol  logS: -5.32151  SlogP: 4.74897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280432  Sterimol/B1: 2.56853  Sterimol/B2: 2.69527  Sterimol/B3: 3.34299
  Sterimol/B4: 11.7519  Sterimol/L: 16.8724 
 
 Surface and Volume Properties
  Accessible surface: 647.655  Positive charged surface: 377.022  Negative charged surface: 270.632  Volume: 366
  Hydrophobic surface: 568.617  Hydrophilic surface: 79.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.