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ASINEX-ZINC04537054

 MMsINC code: MMs00349798
Type: Tautomer
Formula: C21H22N2O5
SMILES:   O(CC)c1cc(ccc1)/C(/O)=C\1/C(N(CCOC)C(=O)C/1=O)c1cccnc1
InChI:   InChI=1/C21H22N2O5/c1-3-28-16-8-4-6-14(12-16)19(24)17-18(15-7-5-9-22-13-15)23(10-11-27-2)21(26)20(17)25/h4-9,12-13,18,24H,3,10-11H2,1-2H3/b19-17-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -3.12469  SlogP: 2.6439  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.288226  Sterimol/B1: 3.43204  Sterimol/B2: 4.68124  Sterimol/B3: 5.64794
  Sterimol/B4: 8.11472  Sterimol/L: 13.772 
 
 Surface and Volume Properties
  Accessible surface: 606.226  Positive charged surface: 433.274  Negative charged surface: 172.951  Volume: 359.875
  Hydrophobic surface: 453.801  Hydrophilic surface: 152.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs00349797
ASINEX-ZINC04537054