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ASINEX-ZINC01738394

 MMsINC code: MMs00255983
Type: Neutral
Formula: C23H26N2O4
SMILES:   O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O)c1ccc(cc1)CC
InChI:   InChI=1/C23H26N2O4/c1-3-16-9-11-18(12-10-16)29-15-22(26)25-21(23(27)28-4-2)13-17-14-24-20-8-6-5-7-19(17)20/h5-12,14,21,24H,3-4,13,15H2,1-2H3,(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -5.45162  SlogP: 3.39964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681761  Sterimol/B1: 4.04807  Sterimol/B2: 4.33252  Sterimol/B3: 6.19056
  Sterimol/B4: 7.82221  Sterimol/L: 18.7653 
 
 Surface and Volume Properties
  Accessible surface: 735.018  Positive charged surface: 462.848  Negative charged surface: 268.296  Volume: 393.25
  Hydrophobic surface: 576.414  Hydrophilic surface: 158.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.