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NCID-ZINC01646706

 MMsINC code: MMs02287345
Type: Neutral
Formula: C25H22F3N3O3
SMILES:   FC(F)(F)c1cc2nc(NCc3cc(OC)c(OC)c(OC)c3)c(nc2cc1)-c1ccccc1
InChI:   InChI=1/C25H22F3N3O3/c1-32-20-11-15(12-21(33-2)23(20)34-3)14-29-24-22(16-7-5-4-6-8-16)30-18-10-9-17(25(26,27)28)13-19(18)31-24/h4-13H,14H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.463 g/mol  logS: -6.16257  SlogP: 6.5314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162219  Sterimol/B1: 2.37343  Sterimol/B2: 4.38577  Sterimol/B3: 8.52239
  Sterimol/B4: 9.41594  Sterimol/L: 18.8517 
 
 Surface and Volume Properties
  Accessible surface: 749.611  Positive charged surface: 473.637  Negative charged surface: 272.634  Volume: 418.625
  Hydrophobic surface: 582.927  Hydrophilic surface: 166.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.