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


PUBCHEM-ZINC06585028

 MMsINC code: MMs03809633
Type: Neutral
Formula: C13H21N3
SMILES:   n1ccc(NCCCN2CCCCC2)cc1
InChI:   InChI=1/C13H21N3/c1-2-10-16(11-3-1)12-4-7-15-13-5-8-14-9-6-13/h5-6,8-9H,1-4,7,10-12H2,(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)=28.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.332 g/mol  logS: -0.77701  SlogP: 2.3695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349312  Sterimol/B1: 2.48636  Sterimol/B2: 2.86329  Sterimol/B3: 3.48748
  Sterimol/B4: 4.98426  Sterimol/L: 15.8963 
 
 Surface and Volume Properties
  Accessible surface: 477.373  Positive charged surface: 398.372  Negative charged surface: 79.0004  Volume: 241
  Hydrophobic surface: 440.983  Hydrophilic surface: 36.39
 
 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


MMs03809634
PUBCHEM-ZINC06585028