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ENAMINE-ZINC03592767

 MMsINC code: MMs01519256
Type: Neutral
Formula: C16H27N3O3
SMILES:   O=C1N(CC(=O)NC(CCC)C)C(=O)NC12CCCCCC2
InChI:   InChI=1/C16H27N3O3/c1-3-8-12(2)17-13(20)11-19-14(21)16(18-15(19)22)9-6-4-5-7-10-16/h12H,3-11H2,1-2H3,(H,17,20)(H,18,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=58.1373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.41 g/mol  logS: -3.56483  SlogP: 1.936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742223  Sterimol/B1: 2.5062  Sterimol/B2: 3.4558  Sterimol/B3: 4.55736
  Sterimol/B4: 6.18315  Sterimol/L: 16.9529 
 
 Surface and Volume Properties
  Accessible surface: 566.339  Positive charged surface: 401.017  Negative charged surface: 165.322  Volume: 307.25
  Hydrophobic surface: 414.916  Hydrophilic surface: 151.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.