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CHEMSTAR-ZINC01255935

MMsINC code: MMs01078077

Type: Neutral
Formula: C19H18ClF3N2O
SMILES:   Clc1ccccc1C(=O)Nc1cc(ccc1N1CCCCC1)C(F)(F)F
InChI:   InChI=1/C19H18ClF3N2O/c20-15-7-3-2-6-14(15)18(26)24-16-12-13(19(21,22)23)8-9-17(16)25-10-4-1-5-11-25/h2-3,6-9,12H,1,4-5,10-11H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=139.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.813 g/mol  logS: -5.82727  SlogP: 5.9129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091336  Sterimol/B1: 2.93297  Sterimol/B2: 3.52815  Sterimol/B3: 4.39398
  Sterimol/B4: 9.2038  Sterimol/L: 13.8298 
 
 Surface and Volume Properties
  Accessible surface: 591.555  Positive charged surface: 294.511  Negative charged surface: 297.043  Volume: 328.125
  Hydrophobic surface: 459.214  Hydrophilic surface: 132.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.