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PUBCHEM-ZINC05832888

 MMsINC code: MMs03406407
Type: Neutral
Formula: C9H22N2
SMILES:   N(CC(N)C)(CCC)CCC
InChI:   InChI=1/C9H22N2/c1-4-6-11(7-5-2)8-9(3)10/h9H,4-8,10H2,1-3H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=25.9043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.56496  SlogP: 1.4556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170744  Sterimol/B1: 2.45216  Sterimol/B2: 2.6984  Sterimol/B3: 3.48594
  Sterimol/B4: 6.98022  Sterimol/L: 11.9805 
 
 Surface and Volume Properties
  Accessible surface: 410.093  Positive charged surface: 320.056  Negative charged surface: 90.0376  Volume: 194.375
  Hydrophobic surface: 290.662  Hydrophilic surface: 119.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03406408
PUBCHEM-ZINC05832888