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PUBCHEM-ZINC06495037

 MMsINC code: MMs03767684
Type: Neutral
Formula: C6H14N2
SMILES:   N1CCC(CC1N)C
InChI:   InChI=1/C6H14N2/c1-5-2-3-8-6(7)4-5/h5-6,8H,2-4,7H2,1H3/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=-24.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: -0.19894  SlogP: 0.2907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168963  Sterimol/B1: 2.77114  Sterimol/B2: 2.86105  Sterimol/B3: 2.975
  Sterimol/B4: 4.95619  Sterimol/L: 9.40726 
 
 Surface and Volume Properties
  Accessible surface: 304.798  Positive charged surface: 254.343  Negative charged surface: 50.455  Volume: 131.25
  Hydrophobic surface: 196.854  Hydrophilic surface: 107.944
 
 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


MMs03767685
PUBCHEM-ZINC06495037