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


PUBCHEM-ZINC03740822

 MMsINC code: MMs03066545
Type: Ionized
Formula: C20H24ClN2O2+
SMILES:   Clc1c2[nH]c(-c3cc(OC)ccc3OC)c(c2ccc1)CCCC[NH3+]
InChI:   InChI=1/C20H23ClN2O2/c1-24-13-9-10-18(25-2)16(12-13)19-14(6-3-4-11-22)15-7-5-8-17(21)20(15)23-19/h5,7-10,12,23H,3-4,6,11,22H2,1-2H3/p+1

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)=58.9843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.877 g/mol  logS: -5.01055  SlogP: 4.07007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306788  Sterimol/B1: 2.50916  Sterimol/B2: 5.46791  Sterimol/B3: 8.06549
  Sterimol/B4: 8.62963  Sterimol/L: 14.7423 
 
 Surface and Volume Properties
  Accessible surface: 657.761  Positive charged surface: 474.497  Negative charged surface: 178.619  Volume: 353.25
  Hydrophobic surface: 550.84  Hydrophilic surface: 106.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03066544
PUBCHEM-ZINC03740822