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PUBCHEM-ZINC04756331

 MMsINC code: MMs03166550
Type: Neutral
Formula: C22H22F3N3O2
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)N1CCOCC1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C22H22F3N3O2/c1-15-5-6-28-19(14-26-20(28)11-15)18(13-21(29)27-7-9-30-10-8-27)16-3-2-4-17(12-16)22(23,24)25/h2-6,11-12,14,18H,7-10,13H2,1H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.431 g/mol  logS: -4.07306  SlogP: 4.4818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128241  Sterimol/B1: 3.34484  Sterimol/B2: 3.53255  Sterimol/B3: 5.48128
  Sterimol/B4: 8.52895  Sterimol/L: 17.0076 
 
 Surface and Volume Properties
  Accessible surface: 657.33  Positive charged surface: 396.036  Negative charged surface: 261.293  Volume: 374
  Hydrophobic surface: 504.515  Hydrophilic surface: 152.815
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.