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PUBCHEM-ZINC05101360

 MMsINC code: MMs03200183
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)=128.209 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: 0.0297034  Sterimol/B1: 3.34169  Sterimol/B2: 3.55943  Sterimol/B3: 4.26225
  Sterimol/B4: 10.9481  Sterimol/L: 18.7679 
 
 Surface and Volume Properties
  Accessible surface: 706.656  Positive charged surface: 370.554  Negative charged surface: 336.102  Volume: 395.125
  Hydrophobic surface: 552.689  Hydrophilic surface: 153.967
 
 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


MMs03200184
PUBCHEM-ZINC05101360