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


PUBCHEM-ZINC05668192

 MMsINC code: MMs03340847
Type: Neutral
Formula: C13H17N3
SMILES:   n1ccc2c(cccc2)c1NCCN(C)C
InChI:   InChI=1/C13H17N3/c1-16(2)10-9-15-13-12-6-4-3-5-11(12)7-8-14-13/h3-8H,9-10H2,1-2H3,(H,14,15)

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)=59.8918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.3 g/mol  logS: -2.01023  SlogP: 2.2083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293389  Sterimol/B1: 2.37598  Sterimol/B2: 3.76649  Sterimol/B3: 4.15884
  Sterimol/B4: 5.64389  Sterimol/L: 14.5892 
 
 Surface and Volume Properties
  Accessible surface: 464.983  Positive charged surface: 353.142  Negative charged surface: 99.4079  Volume: 231.25
  Hydrophobic surface: 435.73  Hydrophilic surface: 29.253
 
 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


MMs03340848
PUBCHEM-ZINC05668192