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COMGENEX-ZINC06775364

 MMsINC code: MMs01207514
Type: Neutral
Formula: C25H32N4O
SMILES:   O=C(NC(CC)C)CCN(CC(C)C)c1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C25H32N4O/c1-5-19(4)26-23(30)15-16-29(17-18(2)3)25-21-13-9-10-14-22(21)27-24(28-25)20-11-7-6-8-12-20/h6-14,18-19H,5,15-17H2,1-4H3,(H,26,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.558 g/mol  logS: -6.70018  SlogP: 5.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203827  Sterimol/B1: 3.05672  Sterimol/B2: 5.86771  Sterimol/B3: 6.97366
  Sterimol/B4: 7.74099  Sterimol/L: 17.564 
 
 Surface and Volume Properties
  Accessible surface: 741.449  Positive charged surface: 474.44  Negative charged surface: 259.709  Volume: 426.875
  Hydrophobic surface: 601.498  Hydrophilic surface: 139.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.