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CHEMBRIDGE-ZINC04974211

 MMsINC code: MMs00816281
Type: Neutral
Formula: C26H20N2O3
SMILES:   Oc1cc(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2c3c(ccc2)cccc3)ccc1
InChI:   InChI=1/C26H20N2O3/c29-22-14-7-13-21(17-22)27-26(31)24(28-25(30)19-9-2-1-3-10-19)16-20-12-6-11-18-8-4-5-15-23(18)20/h1-17,29H,(H,27,31)(H,28,30)/b24-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.457 g/mol  logS: -7.38264  SlogP: 4.955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101482  Sterimol/B1: 4.07079  Sterimol/B2: 4.18924  Sterimol/B3: 5.16896
  Sterimol/B4: 8.59419  Sterimol/L: 17.1895 
 
 Surface and Volume Properties
  Accessible surface: 672.77  Positive charged surface: 364.606  Negative charged surface: 298.196  Volume: 391.875
  Hydrophobic surface: 564.206  Hydrophilic surface: 108.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.