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PUBCHEM-ZINC05767874

 MMsINC code: MMs03380455
Type: Neutral
Formula: C7H16N2
SMILES:   NC1CCCC(N)C1C
InChI:   InChI=1/C7H16N2/c1-5-6(8)3-2-4-7(5)9/h5-7H,2-4,8-9H2,1H3/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=9.20323 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: 0.287943  Sterimol/B1: 2.58194  Sterimol/B2: 2.88917  Sterimol/B3: 3.40743
  Sterimol/B4: 5.09998  Sterimol/L: 8.64882 
 
 Surface and Volume Properties
  Accessible surface: 316.134  Positive charged surface: 256.09  Negative charged surface: 60.0436  Volume: 144.75
  Hydrophobic surface: 200.961  Hydrophilic surface: 115.173
 
 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


MMs03380456
PUBCHEM-ZINC05767874