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PUBCHEM-ZINC04204034

 MMsINC code: MMs03099956
Type: Ionized
Formula: C8H18N2+2
SMILES:   [NH2+]1CC2C(CC1)C[NH+](C2)C
InChI:   InChI=1/C8H16N2/c1-10-5-7-2-3-9-4-8(7)6-10/h7-9H,2-6H2,1H3/p+2/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: 0.1413  SlogP: -2.2858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274991  Sterimol/B1: 2.19658  Sterimol/B2: 3.88115  Sterimol/B3: 3.94042
  Sterimol/B4: 4.41985  Sterimol/L: 9.72099 
 
 Surface and Volume Properties
  Accessible surface: 339.258  Positive charged surface: 334.499  Negative charged surface: 4.75891  Volume: 163.125
  Hydrophobic surface: 240.45  Hydrophilic surface: 98.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03099955
PUBCHEM-ZINC04204034