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ASINEX-ZINC04663482

 MMsINC code: MMs00358404
Type: Tautomer
Formula: C24H24N2O4
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2=C(N=C(C)C(C(OC)=O)C2c2ccncc2)C1
InChI:   InChI=1/C24H24N2O4/c1-14-21(24(28)30-3)22(16-8-10-25-11-9-16)23-19(26-14)12-17(13-20(23)27)15-4-6-18(29-2)7-5-15/h4-11,17,21-22H,12-13H2,1-3H3/t17-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -3.3626  SlogP: 3.8383  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0860145  Sterimol/B1: 2.55389  Sterimol/B2: 2.86544  Sterimol/B3: 5.96474
  Sterimol/B4: 8.01112  Sterimol/L: 19.1619 
 
 Surface and Volume Properties
  Accessible surface: 658.516  Positive charged surface: 497.806  Negative charged surface: 160.71  Volume: 386
  Hydrophobic surface: 573.663  Hydrophilic surface: 84.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00358403
ASINEX-ZINC04663482