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


IBS-ZINC05301941

 MMsINC code: MMs01937162
Type: Ionized
Formula: C18H25ClN3O2+
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)C[NH2+]CCN(C)C
InChI:   InChI=1/C18H24ClN3O2/c1-22(2)9-8-20-11-14-4-6-16(17(10-14)23-3)24-13-15-5-7-18(19)21-12-15/h4-7,10,12,20H,8-9,11,13H2,1-3H3/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)=79.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.87 g/mol  logS: -2.65495  SlogP: 2.4804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559492  Sterimol/B1: 2.33297  Sterimol/B2: 2.45522  Sterimol/B3: 5.52952
  Sterimol/B4: 6.96526  Sterimol/L: 21.6838 
 
 Surface and Volume Properties
  Accessible surface: 670.686  Positive charged surface: 503.163  Negative charged surface: 167.523  Volume: 349.375
  Hydrophobic surface: 602.826  Hydrophilic surface: 67.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs01937161
IBS-ZINC05301941