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KEYORGANICS-ZINC01399592

MMsINC code: MMs02105599

Type: Neutral
Formula: C17H18F3N3O2
SMILES:   FC(F)(F)c1cc(NC(=O)c2occc2)c(N2CCN(CC2)C)cc1
InChI:   InChI=1/C17H18F3N3O2/c1-22-6-8-23(9-7-22)14-5-4-12(17(18,19)20)11-13(14)21-16(24)15-3-2-10-25-15/h2-5,10-11H,6-9H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=147.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.344 g/mol  logS: -4.13713  SlogP: 3.614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946909  Sterimol/B1: 3.52073  Sterimol/B2: 3.72891  Sterimol/B3: 5.73933
  Sterimol/B4: 8.15332  Sterimol/L: 13.4298 
 
 Surface and Volume Properties
  Accessible surface: 575.766  Positive charged surface: 339.794  Negative charged surface: 235.972  Volume: 307.125
  Hydrophobic surface: 417.598  Hydrophilic surface: 158.168
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02105600
KEYORGANICS-ZINC01399592