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PUBCHEM-ZINC02510895

 MMsINC code: MMs02891021
Type: Neutral
Formula: C6H11N2+
SMILES:   [n+]1(ccn(C)c1C)C
InChI:   InChI=1/C6H11N2/c1-6-7(2)4-5-8(6)3/h4-5H,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.168 g/mol  logS: 0.25498  SlogP: 0.87642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697801  Sterimol/B1: 1.969  Sterimol/B2: 2.512  Sterimol/B3: 2.51881
  Sterimol/B4: 5.92089  Sterimol/L: 9.15488 
 
 Surface and Volume Properties
  Accessible surface: 306.394  Positive charged surface: 286.511  Negative charged surface: 19.8827  Volume: 129.875
  Hydrophobic surface: 209.62  Hydrophilic surface: 96.774
 
 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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Ions/Tautomers related molecules: no related molecules available.