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


ASINEX-ZINC02380327

 MMsINC code: MMs00270605
Type: Neutral
Formula: C11H14N2
SMILES:   N(CCc1ccccc1)CCC#N
InChI:   InChI=1/C11H14N2/c12-8-4-9-13-10-7-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7,9-10H2

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)=23.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -1.44614  SlogP: 1.73235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680307  Sterimol/B1: 2.93638  Sterimol/B2: 3.60455  Sterimol/B3: 3.68918
  Sterimol/B4: 3.90978  Sterimol/L: 14.9759 
 
 Surface and Volume Properties
  Accessible surface: 425.779  Positive charged surface: 277.104  Negative charged surface: 148.674  Volume: 193.875
  Hydrophobic surface: 326.089  Hydrophilic surface: 99.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00270606
ASINEX-ZINC02380327