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PUBCHEM-ZINC03688010

 MMsINC code: MMs03042441
Type: Ionized
Formula: C21H25F3N3+
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3ccc(N(C)C)cc3)c2CCCC[NH3+])cc1
InChI:   InChI=1/C21H24F3N3/c1-27(2)16-9-6-14(7-10-16)20-17(5-3-4-12-25)18-13-15(21(22,23)24)8-11-19(18)26-20/h6-11,13,26H,3-5,12,25H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.337 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: 0.0816264  Sterimol/B1: 2.4123  Sterimol/B2: 4.84454  Sterimol/B3: 5.82854
  Sterimol/B4: 7.84964  Sterimol/L: 17.2796 
 
 Surface and Volume Properties
  Accessible surface: 662.631  Positive charged surface: 451.513  Negative charged surface: 206.855  Volume: 361.875
  Hydrophobic surface: 461.404  Hydrophilic surface: 201.227
 
 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:


MMs03042440
PUBCHEM-ZINC03688010