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PUBCHEM-ZINC06715196

 MMsINC code: MMs03848675
Type: Neutral
Formula: C19H20F3N3O
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3ccc(OC)nc3)c2CCCCN)cc1
InChI:   InChI=1/C19H20F3N3O/c1-26-17-8-5-12(11-24-17)18-14(4-2-3-9-23)15-10-13(19(20,21)22)6-7-16(15)25-18/h5-8,10-11,25H,2-4,9,23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.383 g/mol  logS: -4.35994  SlogP: 4.85017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803686  Sterimol/B1: 2.51088  Sterimol/B2: 3.68077  Sterimol/B3: 4.5247
  Sterimol/B4: 9.2995  Sterimol/L: 17.1981 
 
 Surface and Volume Properties
  Accessible surface: 618.444  Positive charged surface: 395.232  Negative charged surface: 218.232  Volume: 328.625
  Hydrophobic surface: 402.278  Hydrophilic surface: 216.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03848676
PUBCHEM-ZINC06715196