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


CHEMDIV-ZINC06768398

 MMsINC code: MMs01017860
Type: Neutral
Formula: C19H18ClN3O3
SMILES:   Clc1cc2n(ncc2cc1)C(=O)CCC(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C19H18ClN3O3/c1-26-16-6-2-13(3-7-16)11-21-18(24)8-9-19(25)23-17-10-15(20)5-4-14(17)12-22-23/h2-7,10,12H,8-9,11H2,1H3,(H,21,24)

Download   format file 
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)=75.8347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.824 g/mol  logS: -4.4379  SlogP: 3.7015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251553  Sterimol/B1: 2.85094  Sterimol/B2: 4.28517  Sterimol/B3: 4.60773
  Sterimol/B4: 5.88667  Sterimol/L: 21.3647 
 
 Surface and Volume Properties
  Accessible surface: 654.937  Positive charged surface: 394.984  Negative charged surface: 254.168  Volume: 339.5
  Hydrophobic surface: 553.143  Hydrophilic surface: 101.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.