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ENAMINE-ZINC03505627

 MMsINC code: MMs01479562
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-/m1/s1

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Potential Energy
Epot(MMFF94)=51.1113 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: 0.0785846  Sterimol/B1: 2.37759  Sterimol/B2: 3.52679  Sterimol/B3: 4.38913
  Sterimol/B4: 6.58411  Sterimol/L: 15.7761 
 
 Surface and Volume Properties
  Accessible surface: 549.709  Positive charged surface: 396.141  Negative charged surface: 153.568  Volume: 313.75
  Hydrophobic surface: 422.337  Hydrophilic surface: 127.372
 
 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.