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PUBCHEM-ZINC00404126

 MMsINC code: MMs02676621
Type: Neutral
Formula: C16H28N2
SMILES:   n1c(cc(nc1C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C16H28N2/c1-14(2,3)11-10-12(15(4,5)6)18-13(17-11)16(7,8)9/h10H,1-9H3

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Potential Energy
Epot(MMFF94)=58.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.414 g/mol  logS: -2.72274  SlogP: 4.3691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218815  Sterimol/B1: 2.23046  Sterimol/B2: 2.75273  Sterimol/B3: 5.01774
  Sterimol/B4: 7.8518  Sterimol/L: 12.1406 
 
 Surface and Volume Properties
  Accessible surface: 512.143  Positive charged surface: 362.253  Negative charged surface: 149.89  Volume: 288.375
  Hydrophobic surface: 361.795  Hydrophilic surface: 150.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.