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PUBCHEM-ZINC02542626

 MMsINC code: MMs02896830
Type: Neutral
Formula: C26H20N2O5
SMILES:   O(C(=O)c1ccc(cc1)C)c1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(O)cc1O
InChI:   InChI=1/C26H20N2O5/c1-16-6-8-18(9-7-16)26(32)33-24-13-10-17-4-2-3-5-20(17)22(24)15-27-28-25(31)21-12-11-19(29)14-23(21)30/h2-15,29-30H,1H3,(H,28,31)/b27-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.455 g/mol  logS: -7.28011  SlogP: 4.54252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437531  Sterimol/B1: 2.56652  Sterimol/B2: 3.48192  Sterimol/B3: 3.88526
  Sterimol/B4: 10.9897  Sterimol/L: 17.2334 
 
 Surface and Volume Properties
  Accessible surface: 695.065  Positive charged surface: 408.847  Negative charged surface: 276.437  Volume: 409.625
  Hydrophobic surface: 548.973  Hydrophilic surface: 146.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.