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AURORAFEINCHEMIE-ZINC01293470

 MMsINC code: MMs00448270
Type: Neutral
Formula: C11H22N+
SMILES:   [N+]1(CCCCC1)(CC=C(C)C)C
InChI:   InChI=1/C11H22N/c1-11(2)7-10-12(3)8-5-4-6-9-12/h7H,4-6,8-10H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.304 g/mol  logS: -1.26923  SlogP: 2.5831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211359  Sterimol/B1: 2.38074  Sterimol/B2: 2.62116  Sterimol/B3: 4.75199
  Sterimol/B4: 4.82957  Sterimol/L: 11.5299 
 
 Surface and Volume Properties
  Accessible surface: 391.53  Positive charged surface: 313.948  Negative charged surface: 77.5813  Volume: 200.375
  Hydrophobic surface: 355.997  Hydrophilic surface: 35.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules: no related molecules available.