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


CHEMDIV-ZINC06732907

 MMsINC code: MMs01004423
Type: Neutral
Formula: C20H20N5+
SMILES:   [nH+]1c2n(C=CC=N2)c(Nc2c(cccc2C)CC)c1-c1cccnc1
InChI:   InChI=1/C20H19N5/c1-3-15-8-4-7-14(2)17(15)23-19-18(16-9-5-10-21-13-16)24-20-22-11-6-12-25(19)20/h4-13,23H,3H2,1-2H3/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)=46.4995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.415 g/mol  logS: -4.94349  SlogP: 4.16519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244059  Sterimol/B1: 2.06015  Sterimol/B2: 2.45654  Sterimol/B3: 6.3895
  Sterimol/B4: 10.4875  Sterimol/L: 14.3186 
 
 Surface and Volume Properties
  Accessible surface: 572.684  Positive charged surface: 390.288  Negative charged surface: 182.396  Volume: 333.875
  Hydrophobic surface: 443.075  Hydrophilic surface: 129.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs01004424
CHEMDIV-ZINC06732907