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ASINEX-ZINC00819103

 MMsINC code: MMs00180309
Type: Neutral
Formula: C19H20FN3O2
SMILES:   Fc1ccc(cc1)-c1n(C)c(nc1)NCc1cc(OC)ccc1OC
InChI:   InChI=1/C19H20FN3O2/c1-23-17(13-4-6-15(20)7-5-13)12-22-19(23)21-11-14-10-16(24-2)8-9-18(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)=78.5612 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: 0.0768985  Sterimol/B1: 2.39842  Sterimol/B2: 4.70861  Sterimol/B3: 5.57745
  Sterimol/B4: 5.80409  Sterimol/L: 18.8026 
 
 Surface and Volume Properties
  Accessible surface: 609.433  Positive charged surface: 440.642  Negative charged surface: 168.791  Volume: 328
  Hydrophobic surface: 560.15  Hydrophilic surface: 49.283
 
 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.