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


PUBCHEM-ZINC00293896

 MMsINC code: MMs02651195
Type: Neutral
Formula: C18H21ClN2O
SMILES:   Clc1ccccc1N1CCN(CC1)Cc1ccc(OC)cc1
InChI:   InChI=1/C18H21ClN2O/c1-22-16-8-6-15(7-9-16)14-20-10-12-21(13-11-20)18-5-3-2-4-17(18)19/h2-9H,10-14H2,1H3

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)=148.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.832 g/mol  logS: -3.91159  SlogP: 3.9372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919685  Sterimol/B1: 2.16151  Sterimol/B2: 4.16776  Sterimol/B3: 4.58398
  Sterimol/B4: 6.72565  Sterimol/L: 16.9868 
 
 Surface and Volume Properties
  Accessible surface: 569.348  Positive charged surface: 381.042  Negative charged surface: 188.307  Volume: 311.875
  Hydrophobic surface: 542.261  Hydrophilic surface: 27.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02651196
PUBCHEM-ZINC00293896