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ACROSORGANICS-ZINC06662212

 MMsINC code: MMs00019111
Type: Tautomer
Formula: C8H22N2+2
SMILES:   [NH+](CCC([NH3+])C)(CC)CC
InChI:   InChI=1/C8H20N2/c1-4-10(5-2)7-6-8(3)9/h8H,4-7,9H2,1-3H3/p+2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.278 g/mol  logS: -0.31441  SlogP: -1.0684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10688  Sterimol/B1: 2.30217  Sterimol/B2: 2.48977  Sterimol/B3: 3.51246
  Sterimol/B4: 5.58608  Sterimol/L: 11.8837 
 
 Surface and Volume Properties
  Accessible surface: 391.936  Positive charged surface: 331.718  Negative charged surface: 60.218  Volume: 183.125
  Hydrophobic surface: 247.245  Hydrophilic surface: 144.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs00019110
ACROSORGANICS-ZINC06662212