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PUBCHEM-ZINC05963166

 MMsINC code: MMs03463499
Type: Neutral
Formula: C12H28N2
SMILES:   N(C(C(C)C)C)CCNC(C(C)C)C
InChI:   InChI=1/C12H28N2/c1-9(2)11(5)13-7-8-14-12(6)10(3)4/h9-14H,7-8H2,1-6H3/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=27.7736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: -1.24034  SlogP: 2.2546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681772  Sterimol/B1: 3.1234  Sterimol/B2: 3.96881  Sterimol/B3: 3.97412
  Sterimol/B4: 3.97514  Sterimol/L: 15.4861 
 
 Surface and Volume Properties
  Accessible surface: 492.188  Positive charged surface: 373.915  Negative charged surface: 118.273  Volume: 248
  Hydrophobic surface: 353.555  Hydrophilic surface: 138.633
 
 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


MMs03463500
PUBCHEM-ZINC05963166