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


CHEMDIV-ZINC06733160

 MMsINC code: MMs01004682
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1cc2NC(=O)N(CCCC(=O)N(Cc3ccccc3)CC)C(=O)c2cc1
InChI:   InChI=1/C21H22ClN3O3/c1-2-24(14-15-7-4-3-5-8-15)19(26)9-6-12-25-20(27)17-11-10-16(22)13-18(17)23-21(25)28/h3-5,7-8,10-11,13H,2,6,9,12,14H2,1H3,(H,23,28)

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)=30.8601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -4.81158  SlogP: 4.423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509471  Sterimol/B1: 2.1252  Sterimol/B2: 3.21088  Sterimol/B3: 4.0257
  Sterimol/B4: 9.0976  Sterimol/L: 19.4069 
 
 Surface and Volume Properties
  Accessible surface: 665.864  Positive charged surface: 374.652  Negative charged surface: 291.211  Volume: 370.5
  Hydrophobic surface: 523.639  Hydrophilic surface: 142.225
 
 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.