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ASINEX-ZINC00778889

 MMsINC code: MMs00158493
Type: Tautomer
Formula: C23H18N2O4
SMILES:   Oc1cc(ccc1)C\1N(C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C)c1cccnc1
InChI:   InChI=1/C23H18N2O4/c1-14-7-9-15(10-8-14)21(27)19-20(16-4-2-6-18(26)12-16)25(23(29)22(19)28)17-5-3-11-24-13-17/h2-13,20,26-27H,1H3/b21-19+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.407 g/mol  logS: -4.54029  SlogP: 3.81742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0773333  Sterimol/B1: 3.79973  Sterimol/B2: 4.01164  Sterimol/B3: 4.48609
  Sterimol/B4: 7.19908  Sterimol/L: 17.318 
 
 Surface and Volume Properties
  Accessible surface: 616.396  Positive charged surface: 358.339  Negative charged surface: 258.057  Volume: 357.625
  Hydrophobic surface: 468.112  Hydrophilic surface: 148.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00158490
ASINEX-ZINC00778889