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ASINEX-ZINC00728188

 MMsINC code: MMs00155809
Type: Neutral
Formula: C24H22N4O
SMILES:   O=C(NC1CCCC1)c1nn2c(N=C(C=C2c2ccccc2)c2ccccc2)c1
InChI:   InChI=1/C24H22N4O/c29-24(25-19-13-7-8-14-19)21-16-23-26-20(17-9-3-1-4-10-17)15-22(28(23)27-21)18-11-5-2-6-12-18/h1-6,9-12,15-16,19H,7-8,13-14H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.467 g/mol  logS: -5.99281  SlogP: 4.39639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385158  Sterimol/B1: 3.25084  Sterimol/B2: 3.52988  Sterimol/B3: 3.77044
  Sterimol/B4: 9.11056  Sterimol/L: 19.261 
 
 Surface and Volume Properties
  Accessible surface: 696.883  Positive charged surface: 410.951  Negative charged surface: 285.931  Volume: 378.625
  Hydrophobic surface: 627.58  Hydrophilic surface: 69.303
 
 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.