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PUBCHEM-ZINC06622381

 MMsINC code: MMs03826299
Type: Neutral
Formula: C19H20FN3O2
SMILES:   Fc1ccc(cc1)-c1n(C)c(nc1)NCc1cccc(OC)c1OC
InChI:   InChI=1/C19H20FN3O2/c1-23-16(13-7-9-15(20)10-8-13)12-22-19(23)21-11-14-5-4-6-17(24-2)18(14)25-3/h4-10,12H,11H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.386 g/mol  logS: -4.84013  SlogP: 4.4811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792184  Sterimol/B1: 2.74178  Sterimol/B2: 4.03435  Sterimol/B3: 5.56478
  Sterimol/B4: 5.74404  Sterimol/L: 18.6457 
 
 Surface and Volume Properties
  Accessible surface: 602.092  Positive charged surface: 426.77  Negative charged surface: 175.322  Volume: 326.125
  Hydrophobic surface: 554.055  Hydrophilic surface: 48.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.