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


NCID-ZINC01729569

 MMsINC code: MMs02352688
Type: Tautomer
Formula: C16H21N3
SMILES:   n1c2c(cccc2)c(cc1)\C=N\CCN(CC)CC
InChI:   InChI=1/C16H21N3/c1-3-19(4-2)12-11-17-13-14-9-10-18-16-8-6-5-7-15(14)16/h5-10,13H,3-4,11-12H2,1-2H3/b17-13+

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)=80.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.365 g/mol  logS: -2.62661  SlogP: 2.9955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962134  Sterimol/B1: 2.42894  Sterimol/B2: 3.54514  Sterimol/B3: 5.66648
  Sterimol/B4: 6.07244  Sterimol/L: 15.0463 
 
 Surface and Volume Properties
  Accessible surface: 529.966  Positive charged surface: 382.794  Negative charged surface: 142.333  Volume: 277.5
  Hydrophobic surface: 448.204  Hydrophilic surface: 81.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02352687
NCID-ZINC01729569