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MAYBRIDGE-ZINC04389258

 MMsINC code: MMs02173471
Type: Ionized
Formula: C16H19F3N2O
SMILES:   FC(F)(F)C([O-])C[NH+]1CCC(CC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H18F3N2O/c17-16(18,19)15(22)10-21-7-5-11(6-8-21)13-9-20-14-4-2-1-3-12(13)14/h1-4,9,11,15,20H,5-8,10H2/q-1/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.335 g/mol  logS: -2.96222  SlogP: 2.7115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633325  Sterimol/B1: 2.51408  Sterimol/B2: 3.47336  Sterimol/B3: 3.81527
  Sterimol/B4: 6.02755  Sterimol/L: 16.9014 
 
 Surface and Volume Properties
  Accessible surface: 527.535  Positive charged surface: 293.245  Negative charged surface: 229.258  Volume: 281.125
  Hydrophobic surface: 345.746  Hydrophilic surface: 181.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02173470
MAYBRIDGE-ZINC04389258