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


IFLAB-ZINC05152991

 MMsINC code: MMs02074414
Type: Neutral
Formula: C22H20Cl2N2O2
SMILES:   Clc1ccc(Cl)cc1C(=O)NCC(N1CCc2c(C1)cccc2)c1occc1
InChI:   InChI=1/C22H20Cl2N2O2/c23-17-7-8-19(24)18(12-17)22(27)25-13-20(21-6-3-11-28-21)26-10-9-15-4-1-2-5-16(15)14-26/h1-8,11-12,20H,9-10,13-14H2,(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)=102.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.32 g/mol  logS: -6.36872  SlogP: 5.47767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176789  Sterimol/B1: 2.55101  Sterimol/B2: 3.64063  Sterimol/B3: 5.36666
  Sterimol/B4: 10.3825  Sterimol/L: 14.7738 
 
 Surface and Volume Properties
  Accessible surface: 668.028  Positive charged surface: 322.291  Negative charged surface: 345.736  Volume: 373.875
  Hydrophobic surface: 636.722  Hydrophilic surface: 31.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02074415
IFLAB-ZINC05152991