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ASINEX-ZINC00049336

 MMsINC code: MMs00064667
Type: Neutral
Formula: C19H26N2O4
SMILES:   OC1CC(N(C1)C(OCc1ccccc1)=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C19H26N2O4/c22-16-11-17(18(23)20-15-9-5-2-6-10-15)21(12-16)19(24)25-13-14-7-3-1-4-8-14/h1,3-4,7-8,15-17,22H,2,5-6,9-13H2,(H,20,23)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.427 g/mol  logS: -3.29362  SlogP: 2.4737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540542  Sterimol/B1: 3.36058  Sterimol/B2: 3.51785  Sterimol/B3: 3.97128
  Sterimol/B4: 7.98962  Sterimol/L: 18.4159 
 
 Surface and Volume Properties
  Accessible surface: 643.138  Positive charged surface: 462.84  Negative charged surface: 180.298  Volume: 339.5
  Hydrophobic surface: 540.956  Hydrophilic surface: 102.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.