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


ASINEX-ZINC04904015

 MMsINC code: MMs00400128
Type: Ionized
Formula: C18H23ClN3O3+
SMILES:   Clc1ccc(cc1)C\1N(CCN2CC[NH2+]CC2)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C18H22ClN3O3/c1-12(23)15-16(13-2-4-14(19)5-3-13)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,16,20,23H,6-11H2,1H3/p+1/b15-12-/t16-/m0/s1

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)=79.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.853 g/mol  logS: -2.62563  SlogP: 0.5989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0938608  Sterimol/B1: 2.96854  Sterimol/B2: 4.70769  Sterimol/B3: 4.79974
  Sterimol/B4: 7.55964  Sterimol/L: 15.4137 
 
 Surface and Volume Properties
  Accessible surface: 594.391  Positive charged surface: 383.757  Negative charged surface: 210.633  Volume: 340.75
  Hydrophobic surface: 426.96  Hydrophilic surface: 167.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00400122
ASINEX-ZINC04904015