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ASINEX-ZINC04648906

 MMsINC code: MMs00357594
Type: Neutral
Formula: C21H19N3O3
SMILES:   o1cccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCCc1ncccc1
InChI:   InChI=1/C21H19N3O3/c25-20(16-7-2-1-3-8-16)24-19(15-18-10-6-14-27-18)21(26)23-13-11-17-9-4-5-12-22-17/h1-10,12,14-15H,11,13H2,(H,23,26)(H,24,25)/b19-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -4.51857  SlogP: 2.80437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408859  Sterimol/B1: 2.5472  Sterimol/B2: 3.46277  Sterimol/B3: 3.54346
  Sterimol/B4: 9.58359  Sterimol/L: 18.7313 
 
 Surface and Volume Properties
  Accessible surface: 659.35  Positive charged surface: 386.534  Negative charged surface: 272.816  Volume: 349.875
  Hydrophobic surface: 583.736  Hydrophilic surface: 75.614
 
 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.