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ASINEX-ZINC04756218

 MMsINC code: MMs00369921
Type: Tautomer
Formula: C24H26N2O4
SMILES:   O1CCN(CC1)CCCN1C(\C(=C(\O)/c2ccccc2)\C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C24H26N2O4/c27-22(19-10-5-2-6-11-19)20-21(18-8-3-1-4-9-18)26(24(29)23(20)28)13-7-12-25-14-16-30-17-15-25/h1-6,8-11,21,27H,7,12-17H2/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -4.25374  SlogP: 2.9261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0890914  Sterimol/B1: 2.53204  Sterimol/B2: 3.84501  Sterimol/B3: 4.36065
  Sterimol/B4: 9.58762  Sterimol/L: 18.5961 
 
 Surface and Volume Properties
  Accessible surface: 687.55  Positive charged surface: 470.071  Negative charged surface: 217.479  Volume: 395.75
  Hydrophobic surface: 578.903  Hydrophilic surface: 108.647
 
 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:


MMs00369919
ASINEX-ZINC04756218