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ASINEX-ZINC00626496

 MMsINC code: MMs00142790
Type: Tautomer
Formula: C22H20N2O4
SMILES:   Oc1cc(ccc1)C\1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C22H20N2O4/c1-13(25)19-20(14-5-4-6-16(26)11-14)24(22(28)21(19)27)10-9-15-12-23-18-8-3-2-7-17(15)18/h2-8,11-12,20,23,25-26H,9-10H2,1H3/b19-13+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -3.85938  SlogP: 3.49607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0703296  Sterimol/B1: 3.09352  Sterimol/B2: 3.52389  Sterimol/B3: 4.26407
  Sterimol/B4: 8.20207  Sterimol/L: 16.7242 
 
 Surface and Volume Properties
  Accessible surface: 603.791  Positive charged surface: 337.588  Negative charged surface: 261.051  Volume: 351.5
  Hydrophobic surface: 412.675  Hydrophilic surface: 191.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs00142787
ASINEX-ZINC00626496