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PUBCHEM-ZINC04204034

 MMsINC code: MMs03099955
Type: Neutral
Formula: C8H16N2
SMILES:   N1CC2C(CC1)CN(C2)C
InChI:   InChI=1/C8H16N2/c1-10-5-7-2-3-9-4-8(7)6-10/h7-9H,2-6H2,1H3/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=23.3372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.23 g/mol  logS: 0.09252  SlogP: 0.1575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342273  Sterimol/B1: 2.33959  Sterimol/B2: 3.8043  Sterimol/B3: 3.95845
  Sterimol/B4: 4.34878  Sterimol/L: 9.30802 
 
 Surface and Volume Properties
  Accessible surface: 326.023  Positive charged surface: 302.786  Negative charged surface: 23.2375  Volume: 156.125
  Hydrophobic surface: 295.917  Hydrophilic surface: 30.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03099956
PUBCHEM-ZINC04204034