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


PUBCHEM-ZINC06886076

 MMsINC code: MMs03890479
Type: Neutral
Formula: C22H21ClN2O3
SMILES:   Clc1ccc(cc1)CNC(=O)C(NC(=O)Cc1c2c(ccc1)cccc2)CO
InChI:   InChI=1/C22H21ClN2O3/c23-18-10-8-15(9-11-18)13-24-22(28)20(14-26)25-21(27)12-17-6-3-5-16-4-1-2-7-19(16)17/h1-11,20,26H,12-14H2,(H,24,28)(H,25,27)/t20-/m1/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)=90.0023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.874 g/mol  logS: -5.94258  SlogP: 3.09557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526615  Sterimol/B1: 2.72624  Sterimol/B2: 3.56991  Sterimol/B3: 4.70208
  Sterimol/B4: 7.20953  Sterimol/L: 20.2764 
 
 Surface and Volume Properties
  Accessible surface: 686.683  Positive charged surface: 375.008  Negative charged surface: 302.834  Volume: 373.25
  Hydrophobic surface: 566.373  Hydrophilic surface: 120.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.