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ENAMINE-ZINC03505464

 MMsINC code: MMs01479438
Type: Neutral
Formula: C17H27N3O3
SMILES:   O=C1N(CC(=O)N2CC(CC(C2)C)C)C(=O)NC12CCCCC2
InChI:   InChI=1/C17H27N3O3/c1-12-8-13(2)10-19(9-12)14(21)11-20-15(22)17(18-16(20)23)6-4-3-5-7-17/h12-13H,3-11H2,1-2H3,(H,18,23)/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=28.9595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -2.7299  SlogP: 1.7456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756409  Sterimol/B1: 2.31147  Sterimol/B2: 2.68566  Sterimol/B3: 5.12015
  Sterimol/B4: 6.36429  Sterimol/L: 15.8858 
 
 Surface and Volume Properties
  Accessible surface: 558.926  Positive charged surface: 407.525  Negative charged surface: 151.4  Volume: 314.125
  Hydrophobic surface: 413.225  Hydrophilic surface: 145.701
 
 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.