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PUBCHEM-ZINC02531831

 MMsINC code: MMs02895396
Type: Neutral
Formula: C25H24N2O6
SMILES:   O(C(=O)c1ccc(OCC)cc1)c1ccc(cc1OCC)\C=N\NC(=O)c1ccc(O)cc1
InChI:   InChI=1/C25H24N2O6/c1-3-31-21-12-8-19(9-13-21)25(30)33-22-14-5-17(15-23(22)32-4-2)16-26-27-24(29)18-6-10-20(28)11-7-18/h5-16,28H,3-4H2,1-2H3,(H,27,29)/b26-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.475 g/mol  logS: -6.04544  SlogP: 4.1727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177153  Sterimol/B1: 2.56102  Sterimol/B2: 3.06888  Sterimol/B3: 4.69309
  Sterimol/B4: 8.99602  Sterimol/L: 26.1214 
 
 Surface and Volume Properties
  Accessible surface: 809.067  Positive charged surface: 502.513  Negative charged surface: 306.554  Volume: 424.875
  Hydrophobic surface: 599.41  Hydrophilic surface: 209.657
 
 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.