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CHEMDIV-ZINC04757778

 MMsINC code: MMs00947494
Type: Neutral
Formula: C23H24F3N3O4
SMILES:   FC(F)(F)c1nc(nc(c1)-c1cc(OC)c(OC)cc1)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H24F3N3O4/c1-30-17-7-5-14(11-19(17)32-3)9-10-27-22-28-16(13-21(29-22)23(24,25)26)15-6-8-18(31-2)20(12-15)33-4/h5-8,11-13H,9-10H2,1-4H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.456 g/mol  logS: -6.32148  SlogP: 5.16287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576494  Sterimol/B1: 2.30104  Sterimol/B2: 5.83242  Sterimol/B3: 6.53974
  Sterimol/B4: 7.24811  Sterimol/L: 22.8946 
 
 Surface and Volume Properties
  Accessible surface: 782.265  Positive charged surface: 537.914  Negative charged surface: 238.385  Volume: 414.375
  Hydrophobic surface: 588.547  Hydrophilic surface: 193.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.