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ENAMINE-ZINC03260352

 MMsINC code: MMs01336371
Type: Neutral
Formula: C17H27N3O3
SMILES:   O=C1N(CC(=O)NC2CCC(CC2)C)C(=O)NC12CCCCC2
InChI:   InChI=1/C17H27N3O3/c1-12-5-7-13(8-6-12)18-14(21)11-20-15(22)17(19-16(20)23)9-3-2-4-10-17/h12-13H,2-11H2,1H3,(H,18,21)(H,19,23)/t12-,13-

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Potential Energy
Epot(MMFF94)=17.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -3.66456  SlogP: 1.936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055427  Sterimol/B1: 3.02092  Sterimol/B2: 3.48938  Sterimol/B3: 4.43924
  Sterimol/B4: 5.53968  Sterimol/L: 17.8477 
 
 Surface and Volume Properties
  Accessible surface: 578.634  Positive charged surface: 428.413  Negative charged surface: 150.221  Volume: 314.625
  Hydrophobic surface: 435.08  Hydrophilic surface: 143.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.