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


PUBCHEM-ZINC04202849

 MMsINC code: MMs03099119
Type: Neutral
Formula: C19H19ClN2O2
SMILES:   Clc1ccccc1C(NC)c1c2c([nH]c1C(OCC)=O)cccc2
InChI:   InChI=1/C19H19ClN2O2/c1-3-24-19(23)18-16(13-9-5-7-11-15(13)22-18)17(21-2)12-8-4-6-10-14(12)20/h4-11,17,21-22H,3H2,1-2H3/t17-/m1/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)=89.5839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.826 g/mol  logS: -4.77933  SlogP: 4.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30881  Sterimol/B1: 2.69875  Sterimol/B2: 3.3175  Sterimol/B3: 6.30396
  Sterimol/B4: 8.70385  Sterimol/L: 14.1969 
 
 Surface and Volume Properties
  Accessible surface: 566.331  Positive charged surface: 366.224  Negative charged surface: 199.302  Volume: 323.125
  Hydrophobic surface: 492.175  Hydrophilic surface: 74.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03099120
PUBCHEM-ZINC04202849