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IBS-ZINC00027754

 MMsINC code: MMs01728333
Type: Neutral
Formula: C16H28N2O2
SMILES:   O=C(NC1CC(CC=C1C)C(NC(=O)CC)(C)C)CC
InChI:   InChI=1/C16H28N2O2/c1-6-14(19)17-13-10-12(9-8-11(13)3)16(4,5)18-15(20)7-2/h8,12-13H,6-7,9-10H2,1-5H3,(H,17,19)(H,18,20)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=51.0823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.412 g/mol  logS: -1.83999  SlogP: 2.5423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109696  Sterimol/B1: 2.44757  Sterimol/B2: 3.14179  Sterimol/B3: 4.28534
  Sterimol/B4: 6.91738  Sterimol/L: 16.1607 
 
 Surface and Volume Properties
  Accessible surface: 548.716  Positive charged surface: 393.693  Negative charged surface: 155.023  Volume: 298.75
  Hydrophobic surface: 409.213  Hydrophilic surface: 139.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.