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PUBCHEM-ZINC02954216

 MMsINC code: MMs02966133
Type: Neutral
Formula: C25H20N2O4
SMILES:   OC(=O)c1ccc(NC(=O)/C(/NC(=O)c2ccccc2)=C/C=C/c2ccccc2)cc1
InChI:   InChI=1/C25H20N2O4/c28-23(19-11-5-2-6-12-19)27-22(13-7-10-18-8-3-1-4-9-18)24(29)26-21-16-14-20(15-17-21)25(30)31/h1-17H,(H,26,29)(H,27,28)(H,30,31)/b10-7+,22-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -6.65538  SlogP: 4.3506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366443  Sterimol/B1: 3.36349  Sterimol/B2: 3.58524  Sterimol/B3: 3.70893
  Sterimol/B4: 10.5636  Sterimol/L: 20.1102 
 
 Surface and Volume Properties
  Accessible surface: 724.261  Positive charged surface: 366.592  Negative charged surface: 357.669  Volume: 394.75
  Hydrophobic surface: 561.092  Hydrophilic surface: 163.169
 
 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


MMs02966134
PUBCHEM-ZINC02954216