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


ASINEX-ZINC05017409

 MMsINC code: MMs00436548
Type: Ionized
Formula: C21H29ClN3O2+
SMILES:   Clc1nc2c(cc(OC)cc2)c(N2CCCCC2)c1C[NH2+]CC1OCCC1
InChI:   InChI=1/C21H28ClN3O2/c1-26-15-7-8-19-17(12-15)20(25-9-3-2-4-10-25)18(21(22)24-19)14-23-13-16-6-5-11-27-16/h7-8,12,16,23H,2-6,9-11,13-14H2,1H3/p+1/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)=69.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.935 g/mol  logS: -4.16204  SlogP: 3.3959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839882  Sterimol/B1: 2.44848  Sterimol/B2: 4.49323  Sterimol/B3: 5.27974
  Sterimol/B4: 7.21181  Sterimol/L: 18.2955 
 
 Surface and Volume Properties
  Accessible surface: 652.853  Positive charged surface: 491.227  Negative charged surface: 157.614  Volume: 383.5
  Hydrophobic surface: 589.762  Hydrophilic surface: 63.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00436547
ASINEX-ZINC05017409