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PUBCHEM-ZINC03686083

 MMsINC code: MMs03041440
Type: Neutral
Formula: C19H18F4N2
SMILES:   Fc1cc2c([nH]c(-c3ccc(cc3)C(F)(F)F)c2CCCCN)cc1
InChI:   InChI=1/C19H18F4N2/c20-14-8-9-17-16(11-14)15(3-1-2-10-24)18(25-17)12-4-6-13(7-5-12)19(21,22)23/h4-9,11,25H,1-3,10,24H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.359 g/mol  logS: -5.55142  SlogP: 5.58567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104346  Sterimol/B1: 2.36301  Sterimol/B2: 2.91099  Sterimol/B3: 4.61155
  Sterimol/B4: 9.45415  Sterimol/L: 14.9345 
 
 Surface and Volume Properties
  Accessible surface: 588.662  Positive charged surface: 311.796  Negative charged surface: 271.648  Volume: 314.875
  Hydrophobic surface: 397.53  Hydrophilic surface: 191.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03041441
PUBCHEM-ZINC03686083