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PUBCHEM-ZINC03687242

 MMsINC code: MMs03041921
Type: Ionized
Formula: C21H24F3N2O2+
SMILES:   FC(F)(F)c1c2[nH]c(-c3c(OC)cccc3OC)c(c2ccc1)CCCC[NH3+]
InChI:   InChI=1/C21H23F3N2O2/c1-27-16-10-6-11-17(28-2)18(16)20-14(7-3-4-12-25)13-8-5-9-15(19(13)26-20)21(22,23)24/h5-6,8-11,26H,3-4,7,12,25H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.429 g/mol  logS: -5.33281  SlogP: 4.74697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35534  Sterimol/B1: 2.18003  Sterimol/B2: 4.25706  Sterimol/B3: 8.86142
  Sterimol/B4: 9.39757  Sterimol/L: 15.071 
 
 Surface and Volume Properties
  Accessible surface: 667.237  Positive charged surface: 461.085  Negative charged surface: 201.536  Volume: 365.125
  Hydrophobic surface: 483.679  Hydrophilic surface: 183.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03041920
PUBCHEM-ZINC03687242