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


IBS-ZINC05350619

 MMsINC code: MMs01943679
Type: Neutral
Formula: C20H29N6+
SMILES:   [NH+](CCCNc1ncnc2n(c(C)c(c12)C)-c1cccnc1)(CC)CC
InChI:   InChI=1/C20H28N6/c1-5-25(6-2)12-8-11-22-19-18-15(3)16(4)26(20(18)24-14-23-19)17-9-7-10-21-13-17/h7,9-10,13-14H,5-6,8,11-12H2,1-4H3,(H,22,23,24)/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)=61.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.494 g/mol  logS: -3.5857  SlogP: 2.15904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386632  Sterimol/B1: 2.41622  Sterimol/B2: 3.07303  Sterimol/B3: 5.02261
  Sterimol/B4: 7.17813  Sterimol/L: 19.8241 
 
 Surface and Volume Properties
  Accessible surface: 672.856  Positive charged surface: 511.303  Negative charged surface: 156.183  Volume: 372.875
  Hydrophobic surface: 529.117  Hydrophilic surface: 143.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01943680
IBS-ZINC05350619