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


ACDBLOCKS-ZINC01708116

 MMsINC code: MMs00000391
Type: Tautomer
Formula: C11H14N2
SMILES:   [nH]1cc(c2c1cccc2)CCCN
InChI:   InChI=1/C11H14N2/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7,12H2

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)=18.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -1.60294  SlogP: 2.05917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682067  Sterimol/B1: 2.54974  Sterimol/B2: 3.01369  Sterimol/B3: 3.11549
  Sterimol/B4: 6.41447  Sterimol/L: 12.693 
 
 Surface and Volume Properties
  Accessible surface: 402.687  Positive charged surface: 273.8  Negative charged surface: 124.168  Volume: 187.625
  Hydrophobic surface: 288.634  Hydrophilic surface: 114.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00000390
ACDBLOCKS-ZINC01708116