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ASINEX-ZINC00860936

MMsINC code: MMs00197244

Type: Neutral
Formula: C22H18FN3O2
SMILES:   Fc1ccc(cc1)C(=O)Nc1nc2c(n1CCOc1ccccc1)cccc2
InChI:   InChI=1/C22H18FN3O2/c23-17-12-10-16(11-13-17)21(27)25-22-24-19-8-4-5-9-20(19)26(22)14-15-28-18-6-2-1-3-7-18/h1-13H,14-15H2,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.9456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.403 g/mol  logS: -6.41002  SlogP: 4.7731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089505  Sterimol/B1: 2.418  Sterimol/B2: 3.16842  Sterimol/B3: 4.78248
  Sterimol/B4: 11.8054  Sterimol/L: 15.4065 
 
 Surface and Volume Properties
  Accessible surface: 658.984  Positive charged surface: 353.842  Negative charged surface: 305.143  Volume: 353.875
  Hydrophobic surface: 590.664  Hydrophilic surface: 68.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.