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CHEMBLOCK-ZINC01233561

 MMsINC code: MMs00517754
Type: Neutral
Formula: C25H20N2O4
SMILES:   OC(=O)c1cc(NC(=O)\C=C\c2ccccc2)cc(NC(=O)\C=C\c2ccccc2)c1
InChI:   InChI=1/C25H20N2O4/c28-23(13-11-18-7-3-1-4-8-18)26-21-15-20(25(30)31)16-22(17-21)27-24(29)14-12-19-9-5-2-6-10-19/h1-17H,(H,26,28)(H,27,29)(H,30,31)/b13-11+,14-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -6.3059  SlogP: 4.6886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129578  Sterimol/B1: 2.49561  Sterimol/B2: 2.86892  Sterimol/B3: 3.37702
  Sterimol/B4: 12.2821  Sterimol/L: 19.9224 
 
 Surface and Volume Properties
  Accessible surface: 731.852  Positive charged surface: 392.495  Negative charged surface: 339.357  Volume: 393.625
  Hydrophobic surface: 552.762  Hydrophilic surface: 179.09
 
 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


MMs00517755
CHEMBLOCK-ZINC01233561