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ASINEX-ZINC00713260

 MMsINC code: MMs00152149
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C(NCCc1ccccc1)c1cnn(c1NC(=O)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H22N4O2/c30-24(20-12-6-2-7-13-20)28-23-22(18-27-29(23)21-14-8-3-9-15-21)25(31)26-17-16-19-10-4-1-5-11-19/h1-15,18H,16-17H2,(H,26,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -5.79554  SlogP: 4.09707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462162  Sterimol/B1: 3.59386  Sterimol/B2: 3.67014  Sterimol/B3: 6.26556
  Sterimol/B4: 6.40742  Sterimol/L: 19.5734 
 
 Surface and Volume Properties
  Accessible surface: 709.434  Positive charged surface: 410.574  Negative charged surface: 298.86  Volume: 398
  Hydrophobic surface: 637.995  Hydrophilic surface: 71.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.