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


ASINEX-ZINC04942953

 MMsINC code: MMs00407399
Type: Ionized
Formula: C17H24ClN2O3+
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)C[NH2+]CCNCC(O)C
InChI:   InChI=1/C17H23ClN2O3/c1-12(21)10-19-7-8-20-11-14-4-6-16(23-14)13-3-5-17(22-2)15(18)9-13/h3-6,9,12,19-21H,7-8,10-11H2,1-2H3/p+1/t12-/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)=52.8482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.843 g/mol  logS: -3.92402  SlogP: 1.9088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279668  Sterimol/B1: 2.90243  Sterimol/B2: 3.62922  Sterimol/B3: 4.05094
  Sterimol/B4: 8.47015  Sterimol/L: 19.6573 
 
 Surface and Volume Properties
  Accessible surface: 651.655  Positive charged surface: 453.394  Negative charged surface: 198.261  Volume: 334.25
  Hydrophobic surface: 537.645  Hydrophilic surface: 114.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00407398
ASINEX-ZINC04942953