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PUBCHEM-ZINC04740336

 MMsINC code: MMs03164534
Type: Neutral
Formula: C22H21F3N2O2
SMILES:   FC(F)(F)c1cc(\N=C/2\c3cc(OC)cc4c3N(C\2=O)C(CC4C)(C)C)ccc1
InChI:   InChI=1/C22H21F3N2O2/c1-12-11-21(2,3)27-19-16(12)9-15(29-4)10-17(19)18(20(27)28)26-14-7-5-6-13(8-14)22(23,24)25/h5-10,12H,11H2,1-4H3/b26-18+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=125.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.416 g/mol  logS: -6.51557  SlogP: 5.7787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936579  Sterimol/B1: 2.82921  Sterimol/B2: 4.01563  Sterimol/B3: 4.17346
  Sterimol/B4: 7.7501  Sterimol/L: 14.9843 
 
 Surface and Volume Properties
  Accessible surface: 586.684  Positive charged surface: 335.549  Negative charged surface: 251.135  Volume: 358.875
  Hydrophobic surface: 374.545  Hydrophilic surface: 212.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.