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


AURORAFEINCHEMIE-ZINC02647555

 MMsINC code: MMs00455329
Type: Neutral
Formula: C20H20ClN3O2
SMILES:   Clc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCC
InChI:   InChI=1/C20H20ClN3O2/c1-2-22-20(26)18(24-19(25)15-8-3-5-9-16(15)21)11-13-12-23-17-10-6-4-7-14(13)17/h3-10,12,18,23H,2,11H2,1H3,(H,22,26)(H,24,25)/t18-/m0/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)=82.1693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.852 g/mol  logS: -4.88435  SlogP: 3.29847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116543  Sterimol/B1: 3.34983  Sterimol/B2: 5.07318  Sterimol/B3: 5.57433
  Sterimol/B4: 6.28955  Sterimol/L: 15.0101 
 
 Surface and Volume Properties
  Accessible surface: 605.731  Positive charged surface: 342.14  Negative charged surface: 261.089  Volume: 348.625
  Hydrophobic surface: 483.572  Hydrophilic surface: 122.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.