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MAYBRIDGE-ZINC00042869

 MMsINC code: MMs02126619
Type: Neutral
Formula: C16H19F3N2O2
SMILES:   FC(F)(F)c1cc(NC(=O)N2CCOC23CCCCC3)ccc1
InChI:   InChI=1/C16H19F3N2O2/c17-16(18,19)12-5-4-6-13(11-12)20-14(22)21-9-10-23-15(21)7-2-1-3-8-15/h4-6,11H,1-3,7-10H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.334 g/mol  logS: -4.19733  SlogP: 4.5414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859587  Sterimol/B1: 2.48776  Sterimol/B2: 2.63575  Sterimol/B3: 4.88225
  Sterimol/B4: 7.04763  Sterimol/L: 15.376 
 
 Surface and Volume Properties
  Accessible surface: 531.782  Positive charged surface: 322.851  Negative charged surface: 208.931  Volume: 287.75
  Hydrophobic surface: 400.801  Hydrophilic surface: 130.981
 
 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: no related molecules available.