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NCID-ZINC01653314

 MMsINC code: MMs02292353
Type: Neutral
Formula: C13H26N2O2
SMILES:   O=C(NC(CC(C)C)C=O)C(NC)CC(C)C
InChI:   InChI=1/C13H26N2O2/c1-9(2)6-11(8-16)15-13(17)12(14-5)7-10(3)4/h8-12,14H,6-7H2,1-5H3,(H,15,17)/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=52.2592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.363 g/mol  logS: -2.68144  SlogP: 1.3503  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165606  Sterimol/B1: 2.27235  Sterimol/B2: 4.76773  Sterimol/B3: 5.15061
  Sterimol/B4: 5.80792  Sterimol/L: 13.9956 
 
 Surface and Volume Properties
  Accessible surface: 513.918  Positive charged surface: 386.133  Negative charged surface: 127.785  Volume: 265.75
  Hydrophobic surface: 346.902  Hydrophilic surface: 167.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.