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PUBCHEM-ZINC05828561

 MMsINC code: MMs03404007
Type: Ionized
Formula: C6H15N2+
SMILES:   [NH3+]CCCCCC=N
InChI:   InChI=1/C6H14N2/c7-5-3-1-2-4-6-8/h5,7H,1-4,6,8H2/p+1/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.68564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.2 g/mol  logS: 0.02195  SlogP: 0.43827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654507  Sterimol/B1: 2.3557  Sterimol/B2: 2.71468  Sterimol/B3: 2.80739
  Sterimol/B4: 3.21917  Sterimol/L: 12.336 
 
 Surface and Volume Properties
  Accessible surface: 351.26  Positive charged surface: 304.427  Negative charged surface: 46.8324  Volume: 139.75
  Hydrophobic surface: 195.365  Hydrophilic surface: 155.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03404005
PUBCHEM-ZINC05828561