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PUBCHEM-ZINC02031023

 MMsINC code: MMs02858929
Type: Ionized
Formula: C20H25F3NO2+
SMILES:   FC(F)(F)c1ccccc1C(OCCOCC[NH+](C)C)c1ccccc1
InChI:   InChI=1/C20H24F3NO2/c1-24(2)12-13-25-14-15-26-19(16-8-4-3-5-9-16)17-10-6-7-11-18(17)20(21,22)23/h3-11,19H,12-15H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.419 g/mol  logS: -4.34167  SlogP: 3.3795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150641  Sterimol/B1: 2.88264  Sterimol/B2: 4.20431  Sterimol/B3: 6.08885
  Sterimol/B4: 7.43723  Sterimol/L: 15.3139 
 
 Surface and Volume Properties
  Accessible surface: 636.054  Positive charged surface: 426.937  Negative charged surface: 209.117  Volume: 357.125
  Hydrophobic surface: 512.426  Hydrophilic surface: 123.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02858928
PUBCHEM-ZINC02031023