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PUBCHEM-ZINC05050885

 MMsINC code: MMs03193998
Type: Neutral
Formula: C19H20F4N2
SMILES:   Fc1cc(ccc1)CN1CCN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.375 g/mol  logS: -4.42249  SlogP: 5.0066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102503  Sterimol/B1: 2.4611  Sterimol/B2: 2.9857  Sterimol/B3: 4.41786
  Sterimol/B4: 7.28148  Sterimol/L: 14.7687 
 
 Surface and Volume Properties
  Accessible surface: 564.906  Positive charged surface: 320.96  Negative charged surface: 243.946  Volume: 318.5
  Hydrophobic surface: 474.687  Hydrophilic surface: 90.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03193999
PUBCHEM-ZINC05050885