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ASINEX-ZINC00813566

 MMsINC code: MMs00176981
Type: Tautomer
Formula: C23H22N2O3
SMILES:   O=C1/C(=C(/O)\C)/C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C23H22N2O3/c1-14-7-9-16(10-8-14)21-20(15(2)26)22(27)23(28)25(21)12-11-17-13-24-19-6-4-3-5-18(17)19/h3-10,13,21,24,26H,11-12H2,1-2H3/b20-15-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -4.69525  SlogP: 4.09889  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153424  Sterimol/B1: 2.0376  Sterimol/B2: 2.98716  Sterimol/B3: 5.82406
  Sterimol/B4: 9.9151  Sterimol/L: 15.5058 
 
 Surface and Volume Properties
  Accessible surface: 627.853  Positive charged surface: 360.943  Negative charged surface: 262.852  Volume: 367.75
  Hydrophobic surface: 460.977  Hydrophilic surface: 166.876
 
 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:


MMs00176978
ASINEX-ZINC00813566