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PUBCHEM-ZINC05284683

 MMsINC code: MMs03232599
Type: Neutral
Formula: C10H18N2
SMILES:   N(C(C)C)(C#N)C1CCCCC1
InChI:   InChI=1/C10H18N2/c1-9(2)12(8-11)10-6-4-3-5-7-10/h9-10H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.9775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.268 g/mol  logS: -2.04732  SlogP: 2.51058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15583  Sterimol/B1: 2.37481  Sterimol/B2: 2.79983  Sterimol/B3: 4.87443
  Sterimol/B4: 5.02024  Sterimol/L: 11.1177 
 
 Surface and Volume Properties
  Accessible surface: 385.781  Positive charged surface: 263.883  Negative charged surface: 121.897  Volume: 191.375
  Hydrophobic surface: 294.91  Hydrophilic surface: 90.871
 
 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.