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ASINEX-ZINC00797986

 MMsINC code: MMs00168657
Type: Tautomer
Formula: C24H22N2O5
SMILES:   o1c(ccc1C)C1N(Cc2ccncc2)C(=O)C(O)=C1C(=O)c1cc(OCC)ccc1
InChI:   InChI=1/C24H22N2O5/c1-3-30-18-6-4-5-17(13-18)22(27)20-21(19-8-7-15(2)31-19)26(24(29)23(20)28)14-16-9-11-25-12-10-16/h4-13,21,28H,3,14H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -4.81491  SlogP: 4.52212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144833  Sterimol/B1: 4.27977  Sterimol/B2: 6.02213  Sterimol/B3: 6.49332
  Sterimol/B4: 7.14219  Sterimol/L: 16.6036 
 
 Surface and Volume Properties
  Accessible surface: 707.918  Positive charged surface: 450.175  Negative charged surface: 257.743  Volume: 395.75
  Hydrophobic surface: 545.194  Hydrophilic surface: 162.724
 
 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:


MMs00168656
ASINEX-ZINC00797986