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PUBCHEM-ZINC05659492

MMsINC code: MMs03338779

Type: Neutral
Formula: C20H15F3N2O
SMILES:   FC(F)(F)c1ccc(cc1)-c1ccccc1C(=O)Nc1ncc(cc1)C
InChI:   InChI=1/C20H15F3N2O/c1-13-6-11-18(24-12-13)25-19(26)17-5-3-2-4-16(17)14-7-9-15(10-8-14)20(21,22)23/h2-12H,1H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.347 g/mol  logS: -6.05139  SlogP: 5.63962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465226  Sterimol/B1: 2.7868  Sterimol/B2: 3.49769  Sterimol/B3: 5.18784
  Sterimol/B4: 7.90925  Sterimol/L: 14.1319 
 
 Surface and Volume Properties
  Accessible surface: 587.133  Positive charged surface: 299.184  Negative charged surface: 284.748  Volume: 318.375
  Hydrophobic surface: 449.284  Hydrophilic surface: 137.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.