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NCID-ZINC01717663

 MMsINC code: MMs02343077
Type: Neutral
Formula: C12H26N2O
SMILES:   O=C(C(CCN(CC)CC)CN(C)C)C
InChI:   InChI=1/C12H26N2O/c1-6-14(7-2)9-8-12(11(3)15)10-13(4)5/h12H,6-10H2,1-5H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=35.2633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.353 g/mol  logS: -0.3377  SlogP: 1.4851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979951  Sterimol/B1: 2.78847  Sterimol/B2: 2.99714  Sterimol/B3: 4.04787
  Sterimol/B4: 6.57637  Sterimol/L: 13.5206 
 
 Surface and Volume Properties
  Accessible surface: 483.98  Positive charged surface: 389.513  Negative charged surface: 94.4671  Volume: 249.875
  Hydrophobic surface: 409.787  Hydrophilic surface: 74.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02343078
NCID-ZINC01717663