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CHEMBRIDGE-ZINC04675933

 MMsINC code: MMs00775980
Type: Neutral
Formula: C20H19FN2O
SMILES:   Fc1ccc(cc1)COc1cc(ccc1)CNCc1cccnc1
InChI:   InChI=1/C20H19FN2O/c21-19-8-6-16(7-9-19)15-24-20-5-1-3-17(11-20)12-23-14-18-4-2-10-22-13-18/h1-11,13,23H,12,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.383 g/mol  logS: -3.7484  SlogP: 4.8887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589342  Sterimol/B1: 2.19226  Sterimol/B2: 2.29943  Sterimol/B3: 4.8235
  Sterimol/B4: 8.4324  Sterimol/L: 17.9811 
 
 Surface and Volume Properties
  Accessible surface: 623.661  Positive charged surface: 390.625  Negative charged surface: 233.036  Volume: 319.75
  Hydrophobic surface: 572.197  Hydrophilic surface: 51.464
 
 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


MMs00775981
CHEMBRIDGE-ZINC04675933