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ASINEX-ZINC00783228

 MMsINC code: MMs00162232
Type: Tautomer
Formula: C24H20N2O4
SMILES:   O(C)c1ccc(N2C(\C(=C(/O)\c3ccc(cc3)C)\C(=O)C2=O)c2cccnc2)cc1
InChI:   InChI=1/C24H20N2O4/c1-15-5-7-16(8-6-15)22(27)20-21(17-4-3-13-25-14-17)26(24(29)23(20)28)18-9-11-19(30-2)12-10-18/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)=130.926 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: 0.131924  Sterimol/B1: 2.23634  Sterimol/B2: 2.9434  Sterimol/B3: 6.377
  Sterimol/B4: 9.10318  Sterimol/L: 15.9261 
 
 Surface and Volume Properties
  Accessible surface: 608.539  Positive charged surface: 388.913  Negative charged surface: 219.626  Volume: 375.25
  Hydrophobic surface: 478.06  Hydrophilic surface: 130.479
 
 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:


MMs00162230
ASINEX-ZINC00783228