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PUBCHEM-ZINC05050885

 MMsINC code: MMs03193999
Type: Ionized
Formula: C19H22F4N2+2
SMILES:   Fc1cc(ccc1)C[NH+]1CC[NH+](CC1)Cc1ccccc1C(F)(F)F
InChI:   InChI=1/C19H20F4N2/c20-17-6-3-4-15(12-17)13-24-8-10-25(11-9-24)14-16-5-1-2-7-18(16)19(21,22)23/h1-7,12H,8-11,13-14H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.391 g/mol  logS: -4.37371  SlogP: 2.1724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11257  Sterimol/B1: 2.3792  Sterimol/B2: 2.89727  Sterimol/B3: 5.11317
  Sterimol/B4: 6.972  Sterimol/L: 15.5732 
 
 Surface and Volume Properties
  Accessible surface: 573.015  Positive charged surface: 340.249  Negative charged surface: 232.766  Volume: 327.875
  Hydrophobic surface: 463.185  Hydrophilic surface: 109.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs03193998
PUBCHEM-ZINC05050885