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SIAL-ZINC04578952

 MMsINC code: MMs03924251
Type: Neutral
Formula: C8H18N2
SMILES:   N1C(C)C(NC(C)C1C)C
InChI:   InChI=1/C8H18N2/c1-5-6(2)10-8(4)7(3)9-5/h5-10H,1-4H3/t5-,6+,7-,8+

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Potential Energy
Epot(MMFF94)=48.4357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.5821  SlogP: 0.7332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20047  Sterimol/B1: 2.51108  Sterimol/B2: 2.72059  Sterimol/B3: 3.51404
  Sterimol/B4: 6.04384  Sterimol/L: 9.57996 
 
 Surface and Volume Properties
  Accessible surface: 338.271  Positive charged surface: 253.681  Negative charged surface: 84.5901  Volume: 163.125
  Hydrophobic surface: 221.74  Hydrophilic surface: 116.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03924252
SIAL-ZINC04578952