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ENAMINE-ZINC03505625

 MMsINC code: MMs01479560
Type: Neutral
Formula: C17H27N3O3
SMILES:   O=C1N(CC(=O)N2C(CCCC2C)C)C(=O)NC12CCCCC2
InChI:   InChI=1/C17H27N3O3/c1-12-7-6-8-13(2)20(12)14(21)11-19-15(22)17(18-16(19)23)9-4-3-5-10-17/h12-13H,3-11H2,1-2H3,(H,18,23)/t12-,13+

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Potential Energy
Epot(MMFF94)=188.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -2.98078  SlogP: 2.0306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818931  Sterimol/B1: 2.37741  Sterimol/B2: 3.37545  Sterimol/B3: 4.37265
  Sterimol/B4: 7.25941  Sterimol/L: 15.3535 
 
 Surface and Volume Properties
  Accessible surface: 536.085  Positive charged surface: 387.867  Negative charged surface: 148.218  Volume: 311.75
  Hydrophobic surface: 407.647  Hydrophilic surface: 128.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.