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ENAMINE-ZINC06549797

 MMsINC code: MMs01670778
Type: Neutral
Formula: C27H22N4O
SMILES:   O1c2n(nc(c2C(c2c1n(nc2C)-c1ccccc1)c1ccccc1)C)-c1ccccc1
InChI:   InChI=1/C27H22N4O/c1-18-23-25(20-12-6-3-7-13-20)24-19(2)29-31(22-16-10-5-11-17-22)27(24)32-26(23)30(28-18)21-14-8-4-9-15-21/h3-17,25H,1-2H3

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Potential Energy
Epot(MMFF94)=141.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.5 g/mol  logS: -6.93634  SlogP: 5.96074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15023  Sterimol/B1: 2.57016  Sterimol/B2: 4.11065  Sterimol/B3: 6.71114
  Sterimol/B4: 9.36464  Sterimol/L: 15.0205 
 
 Surface and Volume Properties
  Accessible surface: 679.613  Positive charged surface: 372.623  Negative charged surface: 306.99  Volume: 412.625
  Hydrophobic surface: 653.431  Hydrophilic surface: 26.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.