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


COMGENEX-ZINC06689168

 MMsINC code: MMs01184259
Type: Neutral
Formula: C20H26ClN4O3+
SMILES:   Clc1ccccc1C(=O)N(Cc1[nH+]ccn1C)C1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C20H25ClN4O3/c1-3-28-20(27)24-11-8-15(9-12-24)25(14-18-22-10-13-23(18)2)19(26)16-6-4-5-7-17(16)21/h4-7,10,13,15H,3,8-9,11-12,14H2,1-2H3/p+1

Download   format file 
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)=38.5933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.906 g/mol  logS: -3.25586  SlogP: 3.3815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172391  Sterimol/B1: 2.45014  Sterimol/B2: 3.7814  Sterimol/B3: 6.22938
  Sterimol/B4: 7.12728  Sterimol/L: 16.1139 
 
 Surface and Volume Properties
  Accessible surface: 652.368  Positive charged surface: 488.36  Negative charged surface: 164.008  Volume: 383.625
  Hydrophobic surface: 493.936  Hydrophilic surface: 158.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01184260
COMGENEX-ZINC06689168