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


CHEMBLOCK-ZINC04575350

 MMsINC code: MMs00557798
Type: Tautomer
Formula: C25H23ClN2
SMILES:   Clc1ccc(cc1)\C=C\c1nc2c(n1Cc1ccc(cc1)C(C)C)cccc2
InChI:   InChI=1/C25H23ClN2/c1-18(2)21-12-7-20(8-13-21)17-28-24-6-4-3-5-23(24)27-25(28)16-11-19-9-14-22(26)15-10-19/h3-16,18H,17H2,1-2H3/b16-11+

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)=86.9497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.926 g/mol  logS: -7.78424  SlogP: 7.2982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105815  Sterimol/B1: 2.67935  Sterimol/B2: 3.81456  Sterimol/B3: 4.39198
  Sterimol/B4: 11.2675  Sterimol/L: 16.2239 
 
 Surface and Volume Properties
  Accessible surface: 672.934  Positive charged surface: 353.019  Negative charged surface: 319.915  Volume: 393.125
  Hydrophobic surface: 603.554  Hydrophilic surface: 69.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00557797
CHEMBLOCK-ZINC04575350