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MAYBRIDGE-ZINC04389259

 MMsINC code: MMs02173472
Type: Neutral
Formula: C16H19F3N2O
SMILES:   FC(F)(F)C(O)CN1CCC(CC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H19F3N2O/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/h1-4,9,11,15,20,22H,5-8,10H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.335 g/mol  logS: -2.91509  SlogP: 3.6904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067991  Sterimol/B1: 2.51726  Sterimol/B2: 3.28031  Sterimol/B3: 4.10361
  Sterimol/B4: 6.0428  Sterimol/L: 16.6713 
 
 Surface and Volume Properties
  Accessible surface: 534.622  Positive charged surface: 302.355  Negative charged surface: 227.551  Volume: 278.5
  Hydrophobic surface: 347.217  Hydrophilic surface: 187.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02173473
MAYBRIDGE-ZINC04389259