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PUBCHEM-ZINC06030966

 MMsINC code: MMs03503485
Type: Ionized
Formula: C7H18N2+2
SMILES:   [NH3+]C1CC([NH3+])CCC1C
InChI:   InChI=1/C7H16N2/c1-5-2-3-6(8)4-7(5)9/h5-7H,2-4,8-9H2,1H3/p+2/t5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=25.6241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: -0.08217  SlogP: -0.9726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265803  Sterimol/B1: 2.22656  Sterimol/B2: 3.06821  Sterimol/B3: 4.42519
  Sterimol/B4: 4.97421  Sterimol/L: 9.13143 
 
 Surface and Volume Properties
  Accessible surface: 334.797  Positive charged surface: 300.12  Negative charged surface: 34.6762  Volume: 151.375
  Hydrophobic surface: 188.218  Hydrophilic surface: 146.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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MMs03503484
PUBCHEM-ZINC06030966