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PUBCHEM-ZINC02531834

 MMsINC code: MMs02895399
Type: Neutral
Formula: C28H24N2O6
SMILES:   O(C(=O)c1ccc(OCC)cc1)c1ccc(cc1OC)\C=N\NC(=O)c1cc2c(cc1O)cccc
2
InChI:   InChI=1/C28H24N2O6/c1-3-35-22-11-9-19(10-12-22)28(33)36-25-13-8-18(14-26(25)34-2)17-29-30-27(32)23-15-20-6-4-5-7-21(20)16-24(23)31/h4-17,31H,3H2,1-2H3,(H,30,32)/b29-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.508 g/mol  logS: -7.59611  SlogP: 4.9358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132702  Sterimol/B1: 2.59137  Sterimol/B2: 4.19158  Sterimol/B3: 4.66407
  Sterimol/B4: 7.42387  Sterimol/L: 27.5547 
 
 Surface and Volume Properties
  Accessible surface: 839.085  Positive charged surface: 517.551  Negative charged surface: 311.531  Volume: 454.625
  Hydrophobic surface: 661.006  Hydrophilic surface: 178.079
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.