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ENAMINE-ZINC03505629

 MMsINC code: MMs01479564
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-/m0/s1

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Potential Energy
Epot(MMFF94)=49.3823 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: 0.0763347  Sterimol/B1: 2.18731  Sterimol/B2: 2.46  Sterimol/B3: 5.91147
  Sterimol/B4: 6.50179  Sterimol/L: 16.1068 
 
 Surface and Volume Properties
  Accessible surface: 553.133  Positive charged surface: 396.866  Negative charged surface: 156.267  Volume: 314.75
  Hydrophobic surface: 421.358  Hydrophilic surface: 131.775
 
 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.