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


PUBCHEM-ZINC06269993

 MMsINC code: MMs03650625
Type: Neutral
Formula: C22H20Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1C(N1CCC(CC1)C(O)=O)c1cc2c(nc1)cccc2
InChI:   InChI=1/C22H20Cl2N2O2/c23-17-5-6-18(19(24)12-17)21(26-9-7-14(8-10-26)22(27)28)16-11-15-3-1-2-4-20(15)25-13-16/h1-6,11-14,21H,7-10H2,(H,27,28)/t21-/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)=77.7763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.32 g/mol  logS: -5.38605  SlogP: 5.5231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132016  Sterimol/B1: 3.70527  Sterimol/B2: 3.79091  Sterimol/B3: 4.56733
  Sterimol/B4: 10.0228  Sterimol/L: 15.4186 
 
 Surface and Volume Properties
  Accessible surface: 637.782  Positive charged surface: 327.806  Negative charged surface: 304.691  Volume: 371
  Hydrophobic surface: 525.186  Hydrophilic surface: 112.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.