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PUBCHEM-ZINC05600981

 MMsINC code: MMs03320528
Type: Ionized
Formula: C19H23F3NO+
SMILES:   FC(F)(F)c1ccc(cc1)C(OCC[NH+](C)C)c1ccc(cc1)C
InChI:   InChI=1/C19H22F3NO/c1-14-4-6-15(7-5-14)18(24-13-12-23(2)3)16-8-10-17(11-9-16)19(20,21)22/h4-11,18H,12-13H2,1-3H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.393 g/mol  logS: -4.67295  SlogP: 3.67132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17394  Sterimol/B1: 2.33957  Sterimol/B2: 2.94048  Sterimol/B3: 4.92208
  Sterimol/B4: 9.78868  Sterimol/L: 14.3197 
 
 Surface and Volume Properties
  Accessible surface: 584.959  Positive charged surface: 368.836  Negative charged surface: 216.123  Volume: 332.25
  Hydrophobic surface: 442.448  Hydrophilic surface: 142.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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:


MMs03320527
PUBCHEM-ZINC05600981