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ASINEX-ZINC01340509

 MMsINC code: MMs00239694
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(c1ccc(Nc2ncccc2C(=O)NCCc2ccccc2)cc1)c1ccccc1
InChI:   InChI=1/C26H23N3O2/c30-26(28-19-17-20-8-3-1-4-9-20)24-12-7-18-27-25(24)29-21-13-15-23(16-14-21)31-22-10-5-2-6-11-22/h1-16,18H,17,19H2,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -5.81653  SlogP: 5.58997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03847  Sterimol/B1: 2.25897  Sterimol/B2: 3.85384  Sterimol/B3: 4.13489
  Sterimol/B4: 8.98348  Sterimol/L: 22.6199 
 
 Surface and Volume Properties
  Accessible surface: 741.395  Positive charged surface: 446.94  Negative charged surface: 294.455  Volume: 405.125
  Hydrophobic surface: 687.89  Hydrophilic surface: 53.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.