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


ASINEX-ZINC04501759

 MMsINC code: MMs00343880
Type: Tautomer
Formula: C13H19N
SMILES:   N(CC1(CCCC1)c1ccccc1)C
InChI:   InChI=1/C13H19N/c1-14-11-13(9-5-6-10-13)12-7-3-2-4-8-12/h2-4,7-8,14H,5-6,9-11H2,1H3

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)=62.1723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.51879  SlogP: 2.7178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331354  Sterimol/B1: 2.17793  Sterimol/B2: 3.58109  Sterimol/B3: 3.79565
  Sterimol/B4: 8.08395  Sterimol/L: 11.0193 
 
 Surface and Volume Properties
  Accessible surface: 418.109  Positive charged surface: 312.051  Negative charged surface: 106.058  Volume: 216.75
  Hydrophobic surface: 408.166  Hydrophilic surface: 9.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs00343879
ASINEX-ZINC04501759