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PUBCHEM-ZINC05886373

 MMsINC code: MMs03429183
Type: Neutral
Formula: C20H25F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)CC=1C(CC)=C(NC(=O)C=1N(CCOC)C)C
InChI:   InChI=1/C20H25F3N2O2/c1-5-16-13(2)24-19(26)18(25(3)9-10-27-4)17(16)12-14-7-6-8-15(11-14)20(21,22)23/h6-8,11H,5,9-10,12H2,1-4H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.426 g/mol  logS: -4.53026  SlogP: 4.20547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220116  Sterimol/B1: 2.15496  Sterimol/B2: 3.24514  Sterimol/B3: 5.67247
  Sterimol/B4: 9.87592  Sterimol/L: 14.0377 
 
 Surface and Volume Properties
  Accessible surface: 595.212  Positive charged surface: 372.623  Negative charged surface: 222.589  Volume: 354.125
  Hydrophobic surface: 424.256  Hydrophilic surface: 170.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.