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


ENAMINE-ZINC05119467

 MMsINC code: MMs01589007
Type: Neutral
Formula: C23H23ClN2O3
SMILES:   Clc1cc(NC(C(=O)Nc2ccccc2OCC)c2ccccc2)ccc1OC
InChI:   InChI=1/C23H23ClN2O3/c1-3-29-21-12-8-7-11-19(21)26-23(27)22(16-9-5-4-6-10-16)25-17-13-14-20(28-2)18(24)15-17/h4-15,22,25H,3H2,1-2H3,(H,26,27)/t22-/m0/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)=142.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.901 g/mol  logS: -6.10793  SlogP: 5.6347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678848  Sterimol/B1: 3.89861  Sterimol/B2: 4.13081  Sterimol/B3: 5.54752
  Sterimol/B4: 8.5785  Sterimol/L: 18.5957 
 
 Surface and Volume Properties
  Accessible surface: 705.724  Positive charged surface: 431.85  Negative charged surface: 273.874  Volume: 390.625
  Hydrophobic surface: 640.679  Hydrophilic surface: 65.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.