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ASINEX-ZINC00778862

 MMsINC code: MMs00158410
Type: Tautomer
Formula: C24H20N2O4
SMILES:   O(C)c1cc(ccc1)C\1N(C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C)c1cccnc1
InChI:   InChI=1/C24H20N2O4/c1-15-8-10-16(11-9-15)22(27)20-21(17-5-3-7-19(13-17)30-2)26(24(29)23(20)28)18-6-4-12-25-14-18/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)=137.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -4.95262  SlogP: 4.12042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.208541  Sterimol/B1: 2.6741  Sterimol/B2: 5.75135  Sterimol/B3: 5.88882
  Sterimol/B4: 6.58736  Sterimol/L: 15.4741 
 
 Surface and Volume Properties
  Accessible surface: 596.088  Positive charged surface: 378.296  Negative charged surface: 217.792  Volume: 374.625
  Hydrophobic surface: 471.105  Hydrophilic surface: 124.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00158408
ASINEX-ZINC00778862