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PUBCHEM-ZINC06030966

 MMsINC code: MMs03503484
Type: Neutral
Formula: C7H16N2
SMILES:   NC1CC(N)CCC1C
InChI:   InChI=1/C7H16N2/c1-5-2-3-6(8)4-7(5)9/h5-7H,2-4,8-9H2,1H3/t5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=10.6804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: -0.13095  SlogP: 0.461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296972  Sterimol/B1: 2.06695  Sterimol/B2: 3.0693  Sterimol/B3: 4.50986
  Sterimol/B4: 4.88731  Sterimol/L: 9.02416 
 
 Surface and Volume Properties
  Accessible surface: 319.977  Positive charged surface: 262.028  Negative charged surface: 57.9494  Volume: 145.5
  Hydrophobic surface: 188.3  Hydrophilic surface: 131.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03503485
PUBCHEM-ZINC06030966