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CHEMBRIDGE-ZINC04747918

 MMsINC code: MMs00782895
Type: Neutral
Formula: C20H19FN2O
SMILES:   Fc1ccc(cc1)COc1ccccc1CNCc1ccncc1
InChI:   InChI=1/C20H19FN2O/c21-19-7-5-17(6-8-19)15-24-20-4-2-1-3-18(20)14-23-13-16-9-11-22-12-10-16/h1-12,23H,13-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2871 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: 0.136546  Sterimol/B1: 2.50032  Sterimol/B2: 2.9641  Sterimol/B3: 3.96491
  Sterimol/B4: 11.1421  Sterimol/L: 13.9617 
 
 Surface and Volume Properties
  Accessible surface: 603.56  Positive charged surface: 381.306  Negative charged surface: 222.254  Volume: 321.5
  Hydrophobic surface: 561.838  Hydrophilic surface: 41.722
 
 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


MMs00782896
CHEMBRIDGE-ZINC04747918