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


IBS-ZINC02074735

 MMsINC code: MMs01781566
Type: Neutral
Formula: C21H26ClN6+
SMILES:   Clc1nc(N2CC[NH+](CC2)C2CCCCC2)c2c(n1)n(nc2)-c1ccccc1
InChI:   InChI=1/C21H25ClN6/c22-21-24-19(27-13-11-26(12-14-27)16-7-3-1-4-8-16)18-15-23-28(20(18)25-21)17-9-5-2-6-10-17/h2,5-6,9-10,15-16H,1,3-4,7-8,11-14H2/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)=102.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.934 g/mol  logS: -6.12101  SlogP: 2.5065  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0352941  Sterimol/B1: 3.14433  Sterimol/B2: 3.58043  Sterimol/B3: 4.69584
  Sterimol/B4: 7.61948  Sterimol/L: 20.2147 
 
 Surface and Volume Properties
  Accessible surface: 657.483  Positive charged surface: 438.81  Negative charged surface: 214.201  Volume: 382.875
  Hydrophobic surface: 593.308  Hydrophilic surface: 64.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01781567
IBS-ZINC02074735