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MAYBRIDGE-ZINC04325268

 MMsINC code: MMs02167306
Type: Tautomer
Formula: C19H19F3N4
SMILES:   FC(F)(F)c1cc(ncc1)N1CCN(CC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H19F3N4/c20-19(21,22)15-5-6-23-18(11-15)26-9-7-25(8-10-26)13-14-12-24-17-4-2-1-3-16(14)17/h1-6,11-12,24H,7-10,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.383 g/mol  logS: -3.52649  SlogP: 4.4818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13036  Sterimol/B1: 2.70086  Sterimol/B2: 2.85284  Sterimol/B3: 5.76958
  Sterimol/B4: 6.20827  Sterimol/L: 16.1695 
 
 Surface and Volume Properties
  Accessible surface: 593.316  Positive charged surface: 355.969  Negative charged surface: 232.878  Volume: 324.25
  Hydrophobic surface: 420.299  Hydrophilic surface: 173.017
 
 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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Parent related molecule:


MMs02167305
MAYBRIDGE-ZINC04325268