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PUBCHEM-ZINC05926534

 MMsINC code: MMs03446944
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(C)c1cc(ccc1OC)-c1c(n[nH]c1C)-c1ccc(OCC(C)=C)cc1O
InChI:   InChI=1/C22H24N2O4/c1-13(2)12-28-16-7-8-17(18(25)11-16)22-21(14(3)23-24-22)15-6-9-19(26-4)20(10-15)27-5/h6-11,25H,1,12H2,2-5H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=122.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -5.25824  SlogP: 4.72982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140613  Sterimol/B1: 4.11813  Sterimol/B2: 4.51285  Sterimol/B3: 4.79143
  Sterimol/B4: 8.83296  Sterimol/L: 16.2809 
 
 Surface and Volume Properties
  Accessible surface: 677.602  Positive charged surface: 481.686  Negative charged surface: 195.917  Volume: 375.25
  Hydrophobic surface: 509.71  Hydrophilic surface: 167.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.