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ASINEX-ZINC04832648

 MMsINC code: MMs00375664
Type: Neutral
Formula: C24H19N3O3
SMILES:   Oc1cc(NC(=O)/C(/NC(=O)c2ccccc2)=C\c2c3c([nH]c2)cccc3)ccc1
InChI:   InChI=1/C24H19N3O3/c28-19-10-6-9-18(14-19)26-24(30)22(27-23(29)16-7-2-1-3-8-16)13-17-15-25-21-12-5-4-11-20(17)21/h1-15,25,28H,(H,26,30)(H,27,29)/b22-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.434 g/mol  logS: -5.79466  SlogP: 4.2831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368323  Sterimol/B1: 2.53612  Sterimol/B2: 3.3035  Sterimol/B3: 3.94838
  Sterimol/B4: 11.4816  Sterimol/L: 17.9421 
 
 Surface and Volume Properties
  Accessible surface: 658.151  Positive charged surface: 347.791  Negative charged surface: 304.665  Volume: 378.625
  Hydrophobic surface: 512.925  Hydrophilic surface: 145.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.