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PUBCHEM-ZINC06044959

 MMsINC code: MMs03511421
Type: Ionized
Formula: C18H21F3N3+
SMILES:   FC(F)(F)c1cc(ccc1)C([NH+]1CCNCC1)c1ncccc1C
InChI:   InChI=1/C18H20F3N3/c1-13-4-3-7-23-16(13)17(24-10-8-22-9-11-24)14-5-2-6-15(12-14)18(19,20)21/h2-7,12,17,22H,8-11H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0161 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: 0.265599  Sterimol/B1: 2.3009  Sterimol/B2: 3.6249  Sterimol/B3: 6.36157
  Sterimol/B4: 8.40845  Sterimol/L: 12.9573 
 
 Surface and Volume Properties
  Accessible surface: 555.08  Positive charged surface: 346.735  Negative charged surface: 208.345  Volume: 317.5
  Hydrophobic surface: 413.977  Hydrophilic surface: 141.103
 
 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:


MMs03511420
PUBCHEM-ZINC06044959