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CHEMBRIDGE-ZINC01154454

 MMsINC code: MMs00673502
Type: Neutral
Formula: C20H19F3N2O2
SMILES:   FC(F)(F)c1[nH]nc(c1-c1ccccc1)-c1cc(CC)c(OCC)cc1O
InChI:   InChI=1/C20H19F3N2O2/c1-3-12-10-14(15(26)11-16(12)27-4-2)18-17(13-8-6-5-7-9-13)19(25-24-18)20(21,22)23/h5-11,26H,3-4H2,1-2H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.378 g/mol  logS: -6.54328  SlogP: 5.74067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1465  Sterimol/B1: 2.16585  Sterimol/B2: 3.71618  Sterimol/B3: 7.059
  Sterimol/B4: 7.19782  Sterimol/L: 15.7897 
 
 Surface and Volume Properties
  Accessible surface: 605.467  Positive charged surface: 354.983  Negative charged surface: 250.485  Volume: 338
  Hydrophobic surface: 368.284  Hydrophilic surface: 237.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.