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ASINEX-ZINC00813559

 MMsINC code: MMs00176960
Type: Tautomer
Formula: C22H20N2O3
SMILES:   O=C1/C(=C(\O)/C)/C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1ccccc1
InChI:   InChI=1/C22H20N2O3/c1-14(25)19-20(15-7-3-2-4-8-15)24(22(27)21(19)26)12-11-16-13-23-18-10-6-5-9-17(16)18/h2-10,13,20,23,25H,11-12H2,1H3/b19-14+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -4.22133  SlogP: 3.79047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10274  Sterimol/B1: 2.79253  Sterimol/B2: 3.20938  Sterimol/B3: 5.19863
  Sterimol/B4: 8.14389  Sterimol/L: 16.6419 
 
 Surface and Volume Properties
  Accessible surface: 603.637  Positive charged surface: 330.142  Negative charged surface: 269.869  Volume: 348.875
  Hydrophobic surface: 466.67  Hydrophilic surface: 136.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00176956
ASINEX-ZINC00813559