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ASINEX-ZINC00860905

 MMsINC code: MMs00197157
Type: Tautomer
Formula: C24H20N2O5
SMILES:   O(C)c1ccc(OC)cc1C\1N(C(=O)C(=O)/C/1=C(/O)\c1ccccc1)c1cccnc1
InChI:   InChI=1/C24H20N2O5/c1-30-17-10-11-19(31-2)18(13-17)21-20(22(27)15-7-4-3-5-8-15)23(28)24(29)26(21)16-9-6-12-25-14-16/h3-14,21,27H,1-2H3/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.433 g/mol  logS: -4.52908  SlogP: 3.8206  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.3382  Sterimol/B1: 2.1665  Sterimol/B2: 4.92218  Sterimol/B3: 5.30179
  Sterimol/B4: 9.69871  Sterimol/L: 14.3903 
 
 Surface and Volume Properties
  Accessible surface: 618.8  Positive charged surface: 423.269  Negative charged surface: 195.532  Volume: 383.125
  Hydrophobic surface: 492.036  Hydrophilic surface: 126.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00197154
ASINEX-ZINC00860905