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KEYORGANICS-ZINC04051127

 MMsINC code: MMs02119236
Type: Neutral
Formula: C22H21F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)COc1ccccc1C(=O)c1cn(nc1)C(C)(C)C
InChI:   InChI=1/C22H21F3N2O2/c1-21(2,3)27-13-16(12-26-27)20(28)18-9-4-5-10-19(18)29-14-15-7-6-8-17(11-15)22(23,24)25/h4-13H,14H2,1-3H3

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Potential Energy
Epot(MMFF94)=110.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.416 g/mol  logS: -5.6442  SlogP: 6.3563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146043  Sterimol/B1: 3.79274  Sterimol/B2: 4.48604  Sterimol/B3: 6.18081
  Sterimol/B4: 8.09969  Sterimol/L: 14.8489 
 
 Surface and Volume Properties
  Accessible surface: 663.365  Positive charged surface: 341.844  Negative charged surface: 321.521  Volume: 367.625
  Hydrophobic surface: 451.826  Hydrophilic surface: 211.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.