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


PUBCHEM-ZINC01530451

 MMsINC code: MMs02813332
Type: Neutral
Formula: C18H21ClN2O3
SMILES:   Clc1cc(ccc1OCCCCCc1onc(c1)C)C=1OCCN=1
InChI:   InChI=1/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3

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)=75.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.83 g/mol  logS: -4.34223  SlogP: 4.20499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161503  Sterimol/B1: 2.44287  Sterimol/B2: 4.01798  Sterimol/B3: 4.02658
  Sterimol/B4: 5.08829  Sterimol/L: 22.3649 
 
 Surface and Volume Properties
  Accessible surface: 655.22  Positive charged surface: 424.227  Negative charged surface: 230.993  Volume: 330.375
  Hydrophobic surface: 595.39  Hydrophilic surface: 59.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.