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ANALYTICONDISCOVERY-ZINC04260818

 MMsINC code: MMs00034811
Type: Neutral
Formula: C22H19F3N4O4
SMILES:   FC(F)(F)c1cc(NC(OC2C3OCC(n4nnc(c4)-c4ccccc4)C3OC2)=O)ccc1
InChI:   InChI=1/C22H19F3N4O4/c23-22(24,25)14-7-4-8-15(9-14)26-21(30)33-18-12-32-19-17(11-31-20(18)19)29-10-16(27-28-29)13-5-2-1-3-6-13/h1-10,17-20H,11-12H2,(H,26,30)/t17-,18+,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=118.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.412 g/mol  logS: -5.34313  SlogP: 4.3269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327642  Sterimol/B1: 2.87784  Sterimol/B2: 3.09529  Sterimol/B3: 5.08279
  Sterimol/B4: 7.30954  Sterimol/L: 22.422 
 
 Surface and Volume Properties
  Accessible surface: 719.793  Positive charged surface: 375.492  Negative charged surface: 344.301  Volume: 386
  Hydrophobic surface: 484.757  Hydrophilic surface: 235.036
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.