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PUBCHEM-ZINC02391589

 MMsINC code: MMs02887123
Type: Neutral
Formula: C27H22N2O5
SMILES:   O(C(=O)c1ccccc1)c1ccc2c(cccc2)c1\C=N\NC(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C27H22N2O5/c1-32-24-15-13-20(16-25(24)33-2)26(30)29-28-17-22-21-11-7-6-8-18(21)12-14-23(22)34-27(31)19-9-4-3-5-10-19/h3-17H,1-2H3,(H,29,30)/b28-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.482 g/mol  logS: -7.63085  SlogP: 4.8401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331733  Sterimol/B1: 1.99409  Sterimol/B2: 3.60909  Sterimol/B3: 3.76263
  Sterimol/B4: 11.0438  Sterimol/L: 18.4871 
 
 Surface and Volume Properties
  Accessible surface: 737.403  Positive charged surface: 472.056  Negative charged surface: 252.854  Volume: 430.25
  Hydrophobic surface: 653.346  Hydrophilic surface: 84.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.