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PUBCHEM-ZINC03688043

 MMsINC code: MMs03042465
Type: Ionized
Formula: C21H25F3N3+
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3cc(N(C)C)ccc3)c2CCCC[NH3+])cc1
InChI:   InChI=1/C21H24F3N3/c1-27(2)16-7-5-6-14(12-16)20-17(8-3-4-11-25)18-13-15(21(22,23)24)9-10-19(18)26-20/h5-7,9-10,12-13,26H,3-4,8,11,25H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.446 g/mol  logS: -5.15946  SlogP: 4.79577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126849  Sterimol/B1: 3.63164  Sterimol/B2: 5.38698  Sterimol/B3: 6.31379
  Sterimol/B4: 7.36766  Sterimol/L: 16.1241 
 
 Surface and Volume Properties
  Accessible surface: 667.373  Positive charged surface: 450.456  Negative charged surface: 212.048  Volume: 362.875
  Hydrophobic surface: 464.475  Hydrophilic surface: 202.898
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042464
PUBCHEM-ZINC03688043