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IBS-ZINC01662275

 MMsINC code: MMs01771719
Type: Tautomer
Formula: C12H28N2
SMILES:   N(C(C(CC)CN(C)C)CCC)(C)C
InChI:   InChI=1/C12H28N2/c1-7-9-12(14(5)6)11(8-2)10-13(3)4/h11-12H,7-10H2,1-6H3/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=84.8568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: -1.34928  SlogP: 2.3045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204596  Sterimol/B1: 3.24825  Sterimol/B2: 3.73438  Sterimol/B3: 5.15708
  Sterimol/B4: 5.30779  Sterimol/L: 12.2407 
 
 Surface and Volume Properties
  Accessible surface: 449.629  Positive charged surface: 391.45  Negative charged surface: 58.1786  Volume: 245.5
  Hydrophobic surface: 402.507  Hydrophilic surface: 47.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01771718
IBS-ZINC01662275