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PUBCHEM-ZINC06715196

 MMsINC code: MMs03848676
Type: Ionized
Formula: C19H21F3N3O+
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3ccc(OC)nc3)c2CCCC[NH3+])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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.391 g/mol  logS: -4.33555  SlogP: 4.13337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548233  Sterimol/B1: 2.55107  Sterimol/B2: 3.78092  Sterimol/B3: 5.04606
  Sterimol/B4: 8.36509  Sterimol/L: 17.1374 
 
 Surface and Volume Properties
  Accessible surface: 629.75  Positive charged surface: 410.749  Negative charged surface: 214.6  Volume: 334.125
  Hydrophobic surface: 397.441  Hydrophilic surface: 232.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03848675
PUBCHEM-ZINC06715196