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


NCID-ZINC01661813

 MMsINC code: MMs02298738
Type: Neutral
Formula: C19H24ClN8+
SMILES:   Clc1nc2c(nc1NCc1ccccc1)nc(nc2N1CCCC1)NCC[NH3+]
InChI:   InChI=1/C19H23ClN8/c20-15-17(23-12-13-6-2-1-3-7-13)25-16-14(24-15)18(28-10-4-5-11-28)27-19(26-16)22-9-8-21/h1-3,6-7H,4-5,8-12,21H2,(H2,22,23,25,26,27)/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)=77.7636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.91 g/mol  logS: -4.60139  SlogP: 2.2057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393001  Sterimol/B1: 3.63251  Sterimol/B2: 3.65783  Sterimol/B3: 6.47383
  Sterimol/B4: 8.63293  Sterimol/L: 18.249 
 
 Surface and Volume Properties
  Accessible surface: 708.578  Positive charged surface: 522.484  Negative charged surface: 186.093  Volume: 377.25
  Hydrophobic surface: 506.041  Hydrophilic surface: 202.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02298739
NCID-ZINC01661813