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ANALYTICONDISCOVERY-ZINC04222835

 MMsINC code: MMs00031336
Type: Neutral
Formula: C21H26F3N3O5
SMILES:   FC(F)(F)c1ccc(NC(=O)NC2C3OCC(OC(=O)NC4CCCCC4)C3OC2)cc1
InChI:   InChI=1/C21H26F3N3O5/c22-21(23,24)12-6-8-14(9-7-12)25-19(28)27-15-10-30-18-16(11-31-17(15)18)32-20(29)26-13-4-2-1-3-5-13/h6-9,13,15-18H,1-5,10-11H2,(H,26,29)(H2,25,27,28)/t15-,16+,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=75.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.449 g/mol  logS: -4.78823  SlogP: 3.7321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026261  Sterimol/B1: 2.53593  Sterimol/B2: 3.26583  Sterimol/B3: 4.10426
  Sterimol/B4: 5.23554  Sterimol/L: 24.4 
 
 Surface and Volume Properties
  Accessible surface: 738.612  Positive charged surface: 480.671  Negative charged surface: 257.941  Volume: 392.625
  Hydrophobic surface: 498.856  Hydrophilic surface: 239.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.