logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC04616842

 MMsINC code: MMs03142194
Type: Neutral
Formula: C12H17N
SMILES:   N(C(C)c1ccccc1)CC1CC1
InChI:   InChI=1/C12H17N/c1-10(13-9-11-7-8-11)12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3/t10-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=36.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.0813  SlogP: 2.8427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126974  Sterimol/B1: 2.1571  Sterimol/B2: 2.49883  Sterimol/B3: 4.2429
  Sterimol/B4: 6.01194  Sterimol/L: 13.3209 
 
 Surface and Volume Properties
  Accessible surface: 427.252  Positive charged surface: 272.849  Negative charged surface: 154.403  Volume: 203.625
  Hydrophobic surface: 351.77  Hydrophilic surface: 75.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03142195
PUBCHEM-ZINC04616842