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


PUBCHEM-ZINC05689234

 MMsINC code: MMs03349484
Type: Neutral
Formula: C12H17N
SMILES:   N(C)(C)C1CCCc2c1cccc2
InChI:   InChI=1/C12H17N/c1-13(2)12-9-5-7-10-6-3-4-8-11(10)12/h3-4,6,8,12H,5,7,9H2,1-2H3/t12-/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)=47.1562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.15719  SlogP: 2.72107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175  Sterimol/B1: 2.7341  Sterimol/B2: 3.79321  Sterimol/B3: 3.8299
  Sterimol/B4: 5.63723  Sterimol/L: 10.9236 
 
 Surface and Volume Properties
  Accessible surface: 382.748  Positive charged surface: 294.476  Negative charged surface: 88.2723  Volume: 197.625
  Hydrophobic surface: 382.748  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03349485
PUBCHEM-ZINC05689234