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CHEMDIV-ZINC04678864

 MMsINC code: MMs00941798
Type: Neutral
Formula: C19H20FN3O
SMILES:   Fc1ccc(cc1)CNc1ncc(n1C)-c1ccc(OCC)cc1
InChI:   InChI=1/C19H20FN3O/c1-3-24-17-10-6-15(7-11-17)18-13-22-19(23(18)2)21-12-14-4-8-16(20)9-5-14/h4-11,13H,3,12H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.387 g/mol  logS: -5.11696  SlogP: 4.8626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272031  Sterimol/B1: 3.50463  Sterimol/B2: 3.62426  Sterimol/B3: 3.80446
  Sterimol/B4: 4.76904  Sterimol/L: 21.0052 
 
 Surface and Volume Properties
  Accessible surface: 611.031  Positive charged surface: 401.156  Negative charged surface: 209.875  Volume: 319.5
  Hydrophobic surface: 537.418  Hydrophilic surface: 73.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.