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ACROSORGANICS-ZINC02567296

 MMsINC code: MMs00014447
Type: Tautomer
Formula: C8H20N2+2
SMILES:   [NH2+](C)C1CCCCC1[NH2+]C
InChI:   InChI=1/C8H18N2/c1-9-7-5-3-4-6-8(7)10-2/h7-10H,3-6H2,1-2H3/p+2/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -0.03156  SlogP: -1.316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1816  Sterimol/B1: 2.29428  Sterimol/B2: 2.58892  Sterimol/B3: 3.12364
  Sterimol/B4: 6.58345  Sterimol/L: 9.75328 
 
 Surface and Volume Properties
  Accessible surface: 366.779  Positive charged surface: 343.874  Negative charged surface: 22.9049  Volume: 174.625
  Hydrophobic surface: 269.877  Hydrophilic surface: 96.902
 
 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:


MMs00014446
ACROSORGANICS-ZINC02567296