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PUBCHEM-ZINC03663924

 MMsINC code: MMs03036611
Type: Neutral
Formula: C22H19F3N2O
SMILES:   FC(F)(F)c1cc(\N=C\c2c3c(ccc2O)cccc3)c(N2CCCC2)cc1
InChI:   InChI=1/C22H19F3N2O/c23-22(24,25)16-8-9-20(27-11-3-4-12-27)19(13-16)26-14-18-17-6-2-1-5-15(17)7-10-21(18)28/h1-2,5-10,13-14,28H,3-4,11-12H2/b26-14+

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Potential Energy
Epot(MMFF94)=172.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.401 g/mol  logS: -6.36189  SlogP: 6.2265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107789  Sterimol/B1: 2.58414  Sterimol/B2: 5.20172  Sterimol/B3: 5.75435
  Sterimol/B4: 5.92617  Sterimol/L: 15.3249 
 
 Surface and Volume Properties
  Accessible surface: 630.972  Positive charged surface: 348.09  Negative charged surface: 270.662  Volume: 347.25
  Hydrophobic surface: 471.578  Hydrophilic surface: 159.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.