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


IBS-ZINC05209875

 MMsINC code: MMs01931365
Type: Neutral
Formula: C23H19ClN2O2
SMILES:   Clc1cc(ccc1)COc1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C23H19ClN2O2/c1-15-22(17-7-3-2-4-8-17)23(26-25-15)20-11-10-19(13-21(20)27)28-14-16-6-5-9-18(24)12-16/h2-13,27H,14H2,1H3,(H,25,26)

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)=105.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.87 g/mol  logS: -7.14649  SlogP: 6.25652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633439  Sterimol/B1: 3.58996  Sterimol/B2: 4.05512  Sterimol/B3: 4.4557
  Sterimol/B4: 6.62769  Sterimol/L: 18.6708 
 
 Surface and Volume Properties
  Accessible surface: 666.009  Positive charged surface: 361.49  Negative charged surface: 304.52  Volume: 370
  Hydrophobic surface: 553.146  Hydrophilic surface: 112.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.