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PUBCHEM-ZINC06614065

 MMsINC code: MMs03819189
Type: Ionized
Formula: C18H21F3N3+
SMILES:   FC(F)(F)c1cc(ccc1)C([NH+]1CCNCC1)c1ncc(cc1)C
InChI:   InChI=1/C18H20F3N3/c1-13-5-6-16(23-12-13)17(24-9-7-22-8-10-24)14-3-2-4-15(11-14)18(19,20)21/h2-6,11-12,17,22H,7-10H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.381 g/mol  logS: -3.02742  SlogP: 2.39332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188402  Sterimol/B1: 2.61758  Sterimol/B2: 3.70912  Sterimol/B3: 4.24644
  Sterimol/B4: 8.77373  Sterimol/L: 14.3513 
 
 Surface and Volume Properties
  Accessible surface: 577.657  Positive charged surface: 365.094  Negative charged surface: 212.563  Volume: 315.625
  Hydrophobic surface: 432.113  Hydrophilic surface: 145.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03819188
PUBCHEM-ZINC06614065