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PUBCHEM-ZINC01735149

 MMsINC code: MMs02819626
Type: Neutral
Formula: C8H14N2
SMILES:   n1ccn(CCCC)c1C
InChI:   InChI=1/C8H14N2/c1-3-4-6-10-7-5-9-8(10)2/h5,7H,3-4,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.54167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.214 g/mol  logS: -0.9196  SlogP: 2.25802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11536  Sterimol/B1: 2.11018  Sterimol/B2: 3.66558  Sterimol/B3: 4.06356
  Sterimol/B4: 4.09306  Sterimol/L: 11.4242 
 
 Surface and Volume Properties
  Accessible surface: 359.904  Positive charged surface: 270.721  Negative charged surface: 89.183  Volume: 159
  Hydrophobic surface: 302.403  Hydrophilic surface: 57.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.