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CHEMBLOCK-ZINC00109886

 MMsINC code: MMs00499198
Type: Ionized
Formula: C6H17N2+
SMILES:   [NH3+]CC(N)C(C)(C)C
InChI:   InChI=1/C6H16N2/c1-6(2,3)5(8)4-7/h5H,4,7-8H2,1-3H3/p+1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.216 g/mol  logS: 0.11861  SlogP: -0.3983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315517  Sterimol/B1: 2.29489  Sterimol/B2: 2.63118  Sterimol/B3: 4.05367
  Sterimol/B4: 5.03087  Sterimol/L: 9.27866 
 
 Surface and Volume Properties
  Accessible surface: 318.987  Positive charged surface: 267.04  Negative charged surface: 51.9475  Volume: 142.875
  Hydrophobic surface: 163.522  Hydrophilic surface: 155.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00499196
CHEMBLOCK-ZINC00109886