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ASINEX-ZINC00797964

 MMsINC code: MMs00168600
Type: Tautomer
Formula: C24H22N2O5
SMILES:   o1c(ccc1C)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(/O)\c1cc(OCC)ccc1
InChI:   InChI=1/C24H22N2O5/c1-3-30-18-8-4-7-17(12-18)22(27)20-21(19-10-9-15(2)31-19)26(24(29)23(20)28)14-16-6-5-11-25-13-16/h4-13,21,27H,3,14H2,1-2H3/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -4.81491  SlogP: 4.36552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.31003  Sterimol/B1: 2.62447  Sterimol/B2: 4.57526  Sterimol/B3: 6.07346
  Sterimol/B4: 10.5649  Sterimol/L: 13.4129 
 
 Surface and Volume Properties
  Accessible surface: 672.937  Positive charged surface: 429.771  Negative charged surface: 243.166  Volume: 396
  Hydrophobic surface: 507.031  Hydrophilic surface: 165.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00168598
ASINEX-ZINC00797964