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


PUBCHEM-ZINC04208974

 MMsINC code: MMs03100071
Type: Neutral
Formula: C13H21N
SMILES:   N(Cc1ccccc1)(C(C)C)C(C)C
InChI:   InChI=1/C13H21N/c1-11(2)14(12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3

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)=93.9404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.318 g/mol  logS: -2.56517  SlogP: 3.5718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199213  Sterimol/B1: 2.21606  Sterimol/B2: 3.31143  Sterimol/B3: 5.0814
  Sterimol/B4: 5.12806  Sterimol/L: 12.0777 
 
 Surface and Volume Properties
  Accessible surface: 418.212  Positive charged surface: 271.908  Negative charged surface: 146.303  Volume: 222
  Hydrophobic surface: 345.655  Hydrophilic surface: 72.557
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03100072
PUBCHEM-ZINC04208974