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


CHEMBRIDGE-ZINC04842363

 MMsINC code: MMs00799662
Type: Neutral
Formula: C16H18ClN3O2
SMILES:   Clc1cc(NC(=O)c2occc2)ccc1N1CCN(CC1)C
InChI:   InChI=1/C16H18ClN3O2/c1-19-6-8-20(9-7-19)14-5-4-12(11-13(14)17)18-16(21)15-3-2-10-22-15/h2-5,10-11H,6-9H2,1H3,(H,18,21)

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)=137.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.792 g/mol  logS: -3.81487  SlogP: 2.9371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372974  Sterimol/B1: 3.24573  Sterimol/B2: 3.67314  Sterimol/B3: 3.82576
  Sterimol/B4: 4.39594  Sterimol/L: 18.6292 
 
 Surface and Volume Properties
  Accessible surface: 561.133  Positive charged surface: 358.197  Negative charged surface: 202.936  Volume: 297
  Hydrophobic surface: 493.242  Hydrophilic surface: 67.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00799663
CHEMBRIDGE-ZINC04842363