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


PUBCHEM-ZINC05832911

 MMsINC code: MMs03406427
Type: Neutral
Formula: C12H19N
SMILES:   N(C(C)c1ccccc1)CC(C)C
InChI:   InChI=1/C12H19N/c1-10(2)9-13-11(3)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/t11-/m0/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)=26.6229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -2.18334  SlogP: 3.0887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120878  Sterimol/B1: 3.22585  Sterimol/B2: 3.49995  Sterimol/B3: 4.07281
  Sterimol/B4: 4.2633  Sterimol/L: 13.2394 
 
 Surface and Volume Properties
  Accessible surface: 429.16  Positive charged surface: 285.918  Negative charged surface: 143.243  Volume: 211.125
  Hydrophobic surface: 361.221  Hydrophilic surface: 67.939
 
 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


MMs03406428
PUBCHEM-ZINC05832911