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CHEMBLOCK-ZINC04624044

MMsINC code: MMs00564202

Type: Neutral
Formula: C21H17F3N2O
SMILES:   FC(F)(F)c1ccccc1C(=O)Nc1cc(ccc1)CCc1ncccc1
InChI:   InChI=1/C21H17F3N2O/c22-21(23,24)19-10-2-1-9-18(19)20(27)26-17-8-5-6-15(14-17)11-12-16-7-3-4-13-25-16/h1-10,13-14H,11-12H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.374 g/mol  logS: -5.1706  SlogP: 5.44934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489108  Sterimol/B1: 2.14087  Sterimol/B2: 5.10759  Sterimol/B3: 5.29121
  Sterimol/B4: 6.33156  Sterimol/L: 17.9654 
 
 Surface and Volume Properties
  Accessible surface: 613.826  Positive charged surface: 324.986  Negative charged surface: 288.84  Volume: 335.125
  Hydrophobic surface: 497.615  Hydrophilic surface: 116.211
 
 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.