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PUBCHEM-ZINC03687259

 MMsINC code: MMs03041931
Type: Ionized
Formula: C21H24F3N2O2+
SMILES:   FC(F)(F)c1c2[nH]c(-c3cc(OC)ccc3OC)c(c2ccc1)CCCC[NH3+]
InChI:   InChI=1/C21H23F3N2O2/c1-27-13-9-10-18(28-2)16(12-13)19-14(6-3-4-11-25)15-7-5-8-17(20(15)26-19)21(22,23)24/h5,7-10,12,26H,3-4,6,11,25H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8777 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: 0.263315  Sterimol/B1: 2.50957  Sterimol/B2: 2.51327  Sterimol/B3: 8.14396
  Sterimol/B4: 10.1157  Sterimol/L: 13.9449 
 
 Surface and Volume Properties
  Accessible surface: 674.571  Positive charged surface: 464.755  Negative charged surface: 205.452  Volume: 366
  Hydrophobic surface: 475.849  Hydrophilic surface: 198.722
 
 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:


MMs03041930
PUBCHEM-ZINC03687259