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CHEMBRIDGE-ZINC02830418

 MMsINC code: MMs00721837
Type: Neutral
Formula: C27H20N2O4
SMILES:   OC(=O)c1cc(NC(=O)/C(/NC(=O)c2c3c(ccc2)cccc3)=C/c2ccccc2)ccc1
InChI:   InChI=1/C27H20N2O4/c30-25(23-15-7-11-19-10-4-5-14-22(19)23)29-24(16-18-8-2-1-3-9-18)26(31)28-21-13-6-12-20(17-21)27(32)33/h1-17H,(H,28,31)(H,29,30)(H,32,33)/b24-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.467 g/mol  logS: -7.71399  SlogP: 4.9476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744256  Sterimol/B1: 2.96509  Sterimol/B2: 3.31749  Sterimol/B3: 5.41335
  Sterimol/B4: 11.6749  Sterimol/L: 15.8813 
 
 Surface and Volume Properties
  Accessible surface: 715.999  Positive charged surface: 365.996  Negative charged surface: 338.886  Volume: 410.375
  Hydrophobic surface: 572.906  Hydrophilic surface: 143.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00721838
CHEMBRIDGE-ZINC02830418