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CHEMBRIDGE-ZINC02770166

MMsINC code: MMs00716078

Type: Neutral
Formula: C23H22N4O
SMILES:   O=C(NCc1cn(nc1)CC)c1cc(nc2c1cccc2)-c1cc(ccc1)C
InChI:   InChI=1/C23H22N4O/c1-3-27-15-17(14-25-27)13-24-23(28)20-12-22(18-8-6-7-16(2)11-18)26-21-10-5-4-9-19(20)21/h4-12,14-15H,3,13H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.456 g/mol  logS: -5.41381  SlogP: 4.88942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262042  Sterimol/B1: 3.00409  Sterimol/B2: 4.31429  Sterimol/B3: 5.41893
  Sterimol/B4: 8.78503  Sterimol/L: 17.3184 
 
 Surface and Volume Properties
  Accessible surface: 683.768  Positive charged surface: 426.262  Negative charged surface: 246.578  Volume: 372.375
  Hydrophobic surface: 574.494  Hydrophilic surface: 109.274
 
 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.