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ASINEX-ZINC04719077

 MMsINC code: MMs00364943
Type: Neutral
Formula: C22H19N3O3
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)CCn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C22H19N3O3/c26-16-10-9-15(21(27)13-16)14-23-24-22(28)11-12-25-19-7-3-1-5-17(19)18-6-2-4-8-20(18)25/h1-10,13-14,26-27H,11-12H2,(H,24,28)/b23-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -4.7532  SlogP: 4.0125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412617  Sterimol/B1: 2.94333  Sterimol/B2: 3.76239  Sterimol/B3: 4.04223
  Sterimol/B4: 8.989  Sterimol/L: 19.6385 
 
 Surface and Volume Properties
  Accessible surface: 658.664  Positive charged surface: 382.974  Negative charged surface: 264.833  Volume: 354.625
  Hydrophobic surface: 497.1  Hydrophilic surface: 161.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.