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PUBCHEM-ZINC04752586

 MMsINC code: MMs03166165
Type: Neutral
Formula: C22H24F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)NCCCC)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C22H24F3N3O/c1-3-4-9-26-21(29)13-18(16-6-5-7-17(12-16)22(23,24)25)19-14-27-20-11-15(2)8-10-28(19)20/h5-8,10-12,14,18H,3-4,9,13H2,1-2H3,(H,26,29)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=78.7003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.448 g/mol  logS: -4.93177  SlogP: 5.5393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977344  Sterimol/B1: 2.756  Sterimol/B2: 4.07196  Sterimol/B3: 4.34392
  Sterimol/B4: 10.2651  Sterimol/L: 18.7393 
 
 Surface and Volume Properties
  Accessible surface: 691.966  Positive charged surface: 405.468  Negative charged surface: 286.498  Volume: 374.375
  Hydrophobic surface: 509.392  Hydrophilic surface: 182.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.