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PUBCHEM-ZINC02548116

 MMsINC code: MMs02899046
Type: Ionized
Formula: C15H20F3N4+
SMILES:   FC(F)(F)c1nc(NCCCC[NH+](C)C)c2c(n1)cccc2
InChI:   InChI=1/C15H19F3N4/c1-22(2)10-6-5-9-19-13-11-7-3-4-8-12(11)20-14(21-13)15(16,17)18/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.347 g/mol  logS: -3.40755  SlogP: 2.2967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235256  Sterimol/B1: 2.40758  Sterimol/B2: 3.78843  Sterimol/B3: 4.66903
  Sterimol/B4: 6.29751  Sterimol/L: 17.125 
 
 Surface and Volume Properties
  Accessible surface: 573.285  Positive charged surface: 377.071  Negative charged surface: 191.121  Volume: 289.5
  Hydrophobic surface: 356.578  Hydrophilic surface: 216.707
 
 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:


MMs02899045
PUBCHEM-ZINC02548116