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PUBCHEM-ZINC06045461

 MMsINC code: MMs03511975
Type: Ionized
Formula: C18H21F3N3+
SMILES:   FC(F)(F)c1ccccc1C([NH+]1CCNCC1)Cc1ncccc1
InChI:   InChI=1/C18H20F3N3/c19-18(20,21)16-7-2-1-6-15(16)17(24-11-9-22-10-12-24)13-14-5-3-4-8-23-14/h1-8,17,22H,9-13H2/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.381 g/mol  logS: -2.92842  SlogP: 2.27927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273398  Sterimol/B1: 2.5255  Sterimol/B2: 4.26017  Sterimol/B3: 6.4621
  Sterimol/B4: 6.5959  Sterimol/L: 14.3282 
 
 Surface and Volume Properties
  Accessible surface: 532.219  Positive charged surface: 332.411  Negative charged surface: 199.808  Volume: 315.875
  Hydrophobic surface: 422.433  Hydrophilic surface: 109.786
 
 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:


MMs03511974
PUBCHEM-ZINC06045461