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ANALYTICONDISCOVERY-ZINC04260961

 MMsINC code: MMs00034915
Type: Neutral
Formula: C22H19F3N4O3
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)NC1C2OCC(n3nnc(c3)-c3ccccc3)C2OC1
InChI:   InChI=1/C22H19F3N4O3/c23-22(24,25)15-8-6-14(7-9-15)21(30)26-17-11-31-20-18(12-32-19(17)20)29-10-16(27-28-29)13-4-2-1-3-5-13/h1-10,17-20H,11-12H2,(H,26,30)/t17-,18-,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=123.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.413 g/mol  logS: -5.21035  SlogP: 3.5082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395428  Sterimol/B1: 2.37823  Sterimol/B2: 3.5089  Sterimol/B3: 3.66546
  Sterimol/B4: 8.48788  Sterimol/L: 20.0109 
 
 Surface and Volume Properties
  Accessible surface: 699.614  Positive charged surface: 346.899  Negative charged surface: 352.716  Volume: 378.875
  Hydrophobic surface: 479.317  Hydrophilic surface: 220.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.