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


IFLAB-ZINC03866636

 MMsINC code: MMs02006057
Type: Neutral
Formula: C11H15N2+
SMILES:   [NH+]=1CCCC=1Nc1ccccc1C
InChI:   InChI=1/C11H14N2/c1-9-5-2-3-6-10(9)13-11-7-4-8-12-11/h2-3,5-6H,4,7-8H2,1H3,(H,12,13)/p+1

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)=26.8364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.255 g/mol  logS: -2.05035  SlogP: 0.67982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595921  Sterimol/B1: 1.99651  Sterimol/B2: 2.95359  Sterimol/B3: 3.07825
  Sterimol/B4: 6.82436  Sterimol/L: 12.0066 
 
 Surface and Volume Properties
  Accessible surface: 402.637  Positive charged surface: 291.615  Negative charged surface: 111.022  Volume: 190
  Hydrophobic surface: 355.145  Hydrophilic surface: 47.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02006058
IFLAB-ZINC03866636