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PUBCHEM-ZINC00388981

 MMsINC code: MMs02671242
Type: Neutral
Formula: C13H26N2O
SMILES:   O=C(NC1CCCCC1)NC(C(C)(C)C)C
InChI:   InChI=1/C13H26N2O/c1-10(13(2,3)4)14-12(16)15-11-8-6-5-7-9-11/h10-11H,5-9H2,1-4H3,(H2,14,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=5.89472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.364 g/mol  logS: -2.3352  SlogP: 3.0529  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0893871  Sterimol/B1: 2.12906  Sterimol/B2: 2.1682  Sterimol/B3: 4.65752
  Sterimol/B4: 5.46079  Sterimol/L: 14.8792 
 
 Surface and Volume Properties
  Accessible surface: 485.187  Positive charged surface: 360.581  Negative charged surface: 124.606  Volume: 251.625
  Hydrophobic surface: 371.645  Hydrophilic surface: 113.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.