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ASINEX-ZINC00867690

 MMsINC code: MMs00200333
Type: Neutral
Formula: C23H19N5O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1ccncc1
InChI:   InChI=1/C23H19N5O2/c29-23(28-25-15-17-10-12-24-13-11-17)22-14-21(26-27-22)19-6-8-20(9-7-19)30-16-18-4-2-1-3-5-18/h1-15H,16H2,(H,26,27)(H,28,29)/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.438 g/mol  logS: -5.08243  SlogP: 4.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110152  Sterimol/B1: 3.61749  Sterimol/B2: 3.61755  Sterimol/B3: 4.2837
  Sterimol/B4: 4.95684  Sterimol/L: 26.0375 
 
 Surface and Volume Properties
  Accessible surface: 728.543  Positive charged surface: 434.863  Negative charged surface: 293.679  Volume: 384.75
  Hydrophobic surface: 556.782  Hydrophilic surface: 171.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.