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ASINEX-ZINC02903682

 MMsINC code: MMs00280785
Type: Tautomer
Formula: C18H17F3N2
SMILES:   FC(F)(F)c1ccc(cc1)CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H17F3N2/c19-18(20,21)15-7-5-13(6-8-15)11-22-10-9-14-12-23-17-4-2-1-3-16(14)17/h1-8,12,22-23H,9-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.342 g/mol  logS: -4.3012  SlogP: 5.09687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278914  Sterimol/B1: 2.56337  Sterimol/B2: 3.00457  Sterimol/B3: 3.34457
  Sterimol/B4: 6.82843  Sterimol/L: 18.0673 
 
 Surface and Volume Properties
  Accessible surface: 574.676  Positive charged surface: 297.434  Negative charged surface: 272.523  Volume: 294.25
  Hydrophobic surface: 402.087  Hydrophilic surface: 172.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00280784
ASINEX-ZINC02903682