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


CHEMDIV-ZINC06794724

 MMsINC code: MMs01024880
Type: Neutral
Formula: C23H20ClN3O
SMILES:   Clc1ccccc1-c1oc(nn1)-c1ccccc1CNc1cc(ccc1)CC
InChI:   InChI=1/C23H20ClN3O/c1-2-16-8-7-10-18(14-16)25-15-17-9-3-4-11-19(17)22-26-27-23(28-22)20-12-5-6-13-21(20)24/h3-14,25H,2,15H2,1H3

Download   format file 
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)=103.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.886 g/mol  logS: -9.32536  SlogP: 6.49787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105903  Sterimol/B1: 2.26041  Sterimol/B2: 2.9449  Sterimol/B3: 6.02746
  Sterimol/B4: 11.2442  Sterimol/L: 15.7125 
 
 Surface and Volume Properties
  Accessible surface: 672.763  Positive charged surface: 367.79  Negative charged surface: 304.973  Volume: 373.25
  Hydrophobic surface: 594.4  Hydrophilic surface: 78.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.