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NCID-ZINC01703026

 MMsINC code: MMs02332187
Type: Neutral
Formula: C8H18N2
SMILES:   NC1CC(CC(N)C1)(C)C
InChI:   InChI=1/C8H18N2/c1-8(2)4-6(9)3-7(10)5-8/h6-7H,3-5,9-10H2,1-2H3/t6-,7+

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Potential Energy
Epot(MMFF94)=18.9008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.95962  SlogP: 0.8511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32834  Sterimol/B1: 2.56355  Sterimol/B2: 4.15963  Sterimol/B3: 4.28443
  Sterimol/B4: 4.75181  Sterimol/L: 8.81871 
 
 Surface and Volume Properties
  Accessible surface: 341.489  Positive charged surface: 268.353  Negative charged surface: 73.1352  Volume: 162.125
  Hydrophobic surface: 188.645  Hydrophilic surface: 152.844
 
 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


MMs02332188
NCID-ZINC01703026