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


PUBCHEM-ZINC06129592

 MMsINC code: MMs03550723
Type: Neutral
Formula: C24H23ClN3O2+
SMILES:   Clc1cc(ccc1)C[n+]1c2c([nH]c1C(NC(=O)c1ccc(OC)cc1)C)cccc2
InChI:   InChI=1/C24H22ClN3O2/c1-16(26-24(29)18-10-12-20(30-2)13-11-18)23-27-21-8-3-4-9-22(21)28(23)15-17-6-5-7-19(25)14-17/h3-14,16H,15H2,1-2H3,(H,26,29)/p+1/t16-/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)=104.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.92 g/mol  logS: -6.29983  SlogP: 5.0186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155674  Sterimol/B1: 1.97685  Sterimol/B2: 5.92975  Sterimol/B3: 6.8675
  Sterimol/B4: 7.66367  Sterimol/L: 17.067 
 
 Surface and Volume Properties
  Accessible surface: 685.762  Positive charged surface: 389.176  Negative charged surface: 296.585  Volume: 400
  Hydrophobic surface: 594.931  Hydrophilic surface: 90.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.