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ACROSORGANICS-ZINC02015920

 MMsINC code: MMs00012353
Type: Tautomer
Formula: C8H22N2+2
SMILES:   [NH+](CCCC[NH+](C)C)(C)C
InChI:   InChI=1/C8H20N2/c1-9(2)7-5-6-8-10(3)4/h5-8H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.278 g/mol  logS: 0.25892  SlogP: -1.9444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084174  Sterimol/B1: 2.42521  Sterimol/B2: 2.50219  Sterimol/B3: 3.93403
  Sterimol/B4: 3.98677  Sterimol/L: 13.3825 
 
 Surface and Volume Properties
  Accessible surface: 406.805  Positive charged surface: 401.731  Negative charged surface: 5.07355  Volume: 188.375
  Hydrophobic surface: 292.048  Hydrophilic surface: 114.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs00012352
ACROSORGANICS-ZINC02015920