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MAYBRIDGE-ZINC04324249

 MMsINC code: MMs02166450
Type: Neutral
Formula: C19H19F3N4O3
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)CC(=O)Nc1cc2OCOc2cc1
InChI:   InChI=1/C19H19F3N4O3/c20-19(21,22)13-1-4-17(23-10-13)26-7-5-25(6-8-26)11-18(27)24-14-2-3-15-16(9-14)29-12-28-15/h1-4,9-10H,5-8,11-12H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.38 g/mol  logS: -3.42022  SlogP: 2.9013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381481  Sterimol/B1: 2.43056  Sterimol/B2: 3.83764  Sterimol/B3: 4.63882
  Sterimol/B4: 5.13509  Sterimol/L: 21.1928 
 
 Surface and Volume Properties
  Accessible surface: 643.744  Positive charged surface: 413.032  Negative charged surface: 230.712  Volume: 344
  Hydrophobic surface: 426.046  Hydrophilic surface: 217.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02166451
MAYBRIDGE-ZINC04324249