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


ACROSORGANICS-ZINC01648208

 MMsINC code: MMs00010196
Type: Neutral
Formula: C8H11N
SMILES:   N(CC)c1ccccc1
InChI:   InChI=1/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3

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)=24.8244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -1.50855  SlogP: 2.1184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02518  Sterimol/B1: 2.37681  Sterimol/B2: 2.38112  Sterimol/B3: 3.71649
  Sterimol/B4: 3.95644  Sterimol/L: 11.2238 
 
 Surface and Volume Properties
  Accessible surface: 325.705  Positive charged surface: 213.26  Negative charged surface: 112.445  Volume: 140.125
  Hydrophobic surface: 281.644  Hydrophilic surface: 44.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: no related molecules available.