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


CHEMDIV-ZINC06783128

 MMsINC code: MMs01022734
Type: Neutral
Formula: C20H18ClN3O3
SMILES:   Clc1cc(N2CCN(CC2)C(=O)c2onc(c2)-c2ccccc2O)ccc1
InChI:   InChI=1/C20H18ClN3O3/c21-14-4-3-5-15(12-14)23-8-10-24(11-9-23)20(26)19-13-17(22-27-19)16-6-1-2-7-18(16)25/h1-7,12-13,25H,8-11H2

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)=173.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.835 g/mol  logS: -4.8624  SlogP: 3.663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034756  Sterimol/B1: 2.14161  Sterimol/B2: 4.4189  Sterimol/B3: 4.91683
  Sterimol/B4: 6.46744  Sterimol/L: 19.3419 
 
 Surface and Volume Properties
  Accessible surface: 628.806  Positive charged surface: 348.453  Negative charged surface: 280.353  Volume: 344.75
  Hydrophobic surface: 515.906  Hydrophilic surface: 112.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.