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ASINEX-ZINC00842478

 MMsINC code: MMs00188566
Type: Neutral
Formula: C23H19N3O2
SMILES:   O=C(Nc1nc(NC(=O)\C=C\c2ccccc2)ccc1)\C=C\c1ccccc1
InChI:   InChI=1/C23H19N3O2/c27-22(16-14-18-8-3-1-4-9-18)25-20-12-7-13-21(24-20)26-23(28)17-15-19-10-5-2-6-11-19/h1-17H,(H2,24,25,26,27,28)/b16-14+,17-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.424 g/mol  logS: -5.70088  SlogP: 4.3854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000942316  Sterimol/B1: 2.20177  Sterimol/B2: 2.33167  Sterimol/B3: 3.23758
  Sterimol/B4: 10.9807  Sterimol/L: 19.3283 
 
 Surface and Volume Properties
  Accessible surface: 676.359  Positive charged surface: 371.019  Negative charged surface: 305.34  Volume: 366.5
  Hydrophobic surface: 578.942  Hydrophilic surface: 97.417
 
 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.