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


PUBCHEM-ZINC03739693

 MMsINC code: MMs03065951
Type: Neutral
Formula: C20H23ClN2O2
SMILES:   Clc1cc2c([nH]c(-c3cc(OC)c(OC)cc3)c2CCCCN)cc1
InChI:   InChI=1/C20H23ClN2O2/c1-24-18-9-6-13(11-19(18)25-2)20-15(5-3-4-10-22)16-12-14(21)7-8-17(16)23-20/h6-9,11-12,23H,3-5,10,22H2,1-2H3

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)=75.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.869 g/mol  logS: -5.03494  SlogP: 4.78687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184324  Sterimol/B1: 2.43322  Sterimol/B2: 5.9003  Sterimol/B3: 6.31655
  Sterimol/B4: 7.39251  Sterimol/L: 16.9364 
 
 Surface and Volume Properties
  Accessible surface: 642.234  Positive charged surface: 443.321  Negative charged surface: 195.449  Volume: 350
  Hydrophobic surface: 536.328  Hydrophilic surface: 105.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03065952
PUBCHEM-ZINC03739693