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


CHEMBLOCK-ZINC02513598

 MMsINC code: MMs00532751
Type: Ionized
Formula: C18H24ClN4O+
SMILES:   Clc1n(nc(C)c1C[NH2+]CCc1c2cc(OC)ccc2[nH]c1C)C
InChI:   InChI=1/C18H23ClN4O/c1-11-14(15-9-13(24-4)5-6-17(15)21-11)7-8-20-10-16-12(2)22-23(3)18(16)19/h5-6,9,20-21H,7-8,10H2,1-4H3/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)=34.0448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.87 g/mol  logS: -3.27302  SlogP: 3.11191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444281  Sterimol/B1: 2.34808  Sterimol/B2: 2.74962  Sterimol/B3: 4.60767
  Sterimol/B4: 9.83399  Sterimol/L: 17.1712 
 
 Surface and Volume Properties
  Accessible surface: 645.755  Positive charged surface: 447.8  Negative charged surface: 193.796  Volume: 344.125
  Hydrophobic surface: 568.499  Hydrophilic surface: 77.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs00532750
CHEMBLOCK-ZINC02513598