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ALFAAESAR-ZINC02506577

 MMsINC code: MMs00023205
Type: Tautomer
Formula: C6H16N2+2
SMILES:   [NH2+]1CC(CCC1)C[NH3+]
InChI:   InChI=1/C6H14N2/c7-4-6-2-1-3-8-5-6/h6,8H,1-5,7H2/p+2/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: 0.37123  SlogP: -1.7983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150142  Sterimol/B1: 2.58199  Sterimol/B2: 2.72679  Sterimol/B3: 3.24726
  Sterimol/B4: 4.60824  Sterimol/L: 10.0287 
 
 Surface and Volume Properties
  Accessible surface: 317.916  Positive charged surface: 304.204  Negative charged surface: 13.7128  Volume: 135.75
  Hydrophobic surface: 190.079  Hydrophilic surface: 127.837
 
 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:


MMs00023204
ALFAAESAR-ZINC02506577