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ENAMINE-ZINC05128248

 MMsINC code: MMs01591093
Type: Tautomer
Formula: C23H20N2O3
SMILES:   OC(=O)c1c2c(nc3c1cccc3)/C(/CCC2)=C/c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C23H20N2O3/c1-14(26)24-17-11-9-15(10-12-17)13-16-5-4-7-19-21(23(27)28)18-6-2-3-8-20(18)25-22(16)19/h2-3,6,8-13H,4-5,7H2,1H3,(H,24,26)(H,27,28)/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -5.14307  SlogP: 4.76827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352456  Sterimol/B1: 2.79718  Sterimol/B2: 4.21324  Sterimol/B3: 4.7379
  Sterimol/B4: 5.71855  Sterimol/L: 19.0299 
 
 Surface and Volume Properties
  Accessible surface: 634.787  Positive charged surface: 371.917  Negative charged surface: 257.855  Volume: 354.25
  Hydrophobic surface: 483.164  Hydrophilic surface: 151.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01591092
ENAMINE-ZINC05128248