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PUBCHEM-ZINC05514874

 MMsINC code: MMs03294281
Type: Neutral
Formula: C22H20N2O4
SMILES:   O(C)c1cccc(\C=N\c2ccccc2\N=C\c2cccc(OC)c2O)c1O
InChI:   InChI=1/C22H20N2O4/c1-27-19-11-5-7-15(21(19)25)13-23-17-9-3-4-10-18(17)24-14-16-8-6-12-20(28-2)22(16)26/h3-14,25-26H,1-2H3/b23-13+,24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -4.61122  SlogP: 4.6162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100942  Sterimol/B1: 2.26053  Sterimol/B2: 2.50077  Sterimol/B3: 4.56589
  Sterimol/B4: 11.7242  Sterimol/L: 14.6231 
 
 Surface and Volume Properties
  Accessible surface: 658.583  Positive charged surface: 478.646  Negative charged surface: 179.936  Volume: 363.375
  Hydrophobic surface: 569.571  Hydrophilic surface: 89.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.