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PUBCHEM-ZINC03688044

 MMsINC code: MMs03042467
Type: Ionized
Formula: C21H24F3N2+
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3cc(cc(c3)C)C)c2CCCC[NH3+])cc1
InChI:   InChI=1/C21H23F3N2/c1-13-9-14(2)11-15(10-13)20-17(5-3-4-8-25)18-12-16(21(22,23)24)6-7-19(18)26-20/h6-7,9-12,26H,3-5,8,25H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.431 g/mol  logS: -6.17989  SlogP: 5.34661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179301  Sterimol/B1: 2.34072  Sterimol/B2: 5.03563  Sterimol/B3: 7.30675
  Sterimol/B4: 8.39362  Sterimol/L: 15.2265 
 
 Surface and Volume Properties
  Accessible surface: 645.43  Positive charged surface: 398.657  Negative charged surface: 243.241  Volume: 351.25
  Hydrophobic surface: 443.073  Hydrophilic surface: 202.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042466
PUBCHEM-ZINC03688044