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ASINEX-ZINC01438250

 MMsINC code: MMs00254650
Type: Tautomer
Formula: C24H20N2O4
SMILES:   Oc1ccc(cc1)C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C24H20N2O4/c1-15-4-6-18(7-5-15)22(28)20-21(17-8-10-19(27)11-9-17)26(24(30)23(20)29)14-16-3-2-12-25-13-16/h2-13,20-21,27H,14H2,1H3/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -4.38267  SlogP: 3.60922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189475  Sterimol/B1: 2.57293  Sterimol/B2: 3.79534  Sterimol/B3: 6.41094
  Sterimol/B4: 7.71195  Sterimol/L: 16.4178 
 
 Surface and Volume Properties
  Accessible surface: 621.082  Positive charged surface: 381.386  Negative charged surface: 239.696  Volume: 376.375
  Hydrophobic surface: 455.534  Hydrophilic surface: 165.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00254648
ASINEX-ZINC01438250