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


CHEMBLOCK-ZINC00108822

 MMsINC code: MMs00498946
Type: Neutral
Formula: C17H20N7+
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)N(C)c1ccccc1)N1CCCC1
InChI:   InChI=1/C17H19N7/c1-22(14-7-3-2-4-8-14)15-19-16(23-10-5-6-11-23)21-17(20-15)24-12-9-18-13-24/h2-4,7-9,12-13H,5-6,10-11H2,1H3/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)=-30.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.396 g/mol  logS: -4.78418  SlogP: 1.8445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377904  Sterimol/B1: 2.18743  Sterimol/B2: 2.8076  Sterimol/B3: 3.15116
  Sterimol/B4: 10.245  Sterimol/L: 16.0452 
 
 Surface and Volume Properties
  Accessible surface: 581.995  Positive charged surface: 479.669  Negative charged surface: 102.326  Volume: 319.25
  Hydrophobic surface: 427.704  Hydrophilic surface: 154.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00498947
CHEMBLOCK-ZINC00108822