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CHEMBRIDGE-ZINC02470340

 MMsINC code: MMs00709801
Type: Neutral
Formula: C25H26N4O
SMILES:   Oc1c2ncccc2ccc1C(Nc1ncccc1)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C25H26N4O/c1-3-29(4-2)20-13-10-19(11-14-20)23(28-22-9-5-6-16-26-22)21-15-12-18-8-7-17-27-24(18)25(21)30/h5-17,23,30H,3-4H2,1-2H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -4.57868  SlogP: 5.4786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146411  Sterimol/B1: 2.79691  Sterimol/B2: 5.12504  Sterimol/B3: 5.52418
  Sterimol/B4: 8.68046  Sterimol/L: 15.1313 
 
 Surface and Volume Properties
  Accessible surface: 687.259  Positive charged surface: 461.87  Negative charged surface: 220.216  Volume: 404.625
  Hydrophobic surface: 550.945  Hydrophilic surface: 136.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.