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


PUBCHEM-ZINC00686956

 MMsINC code: MMs02727577
Type: Neutral
Formula: C26H23ClN2O2
SMILES:   Clc1ccccc1C(=O)N1CCc2c([nH]c3c2cccc3)C1c1ccc(OCC)cc1
InChI:   InChI=1/C26H23ClN2O2/c1-2-31-18-13-11-17(12-14-18)25-24-20(19-7-4-6-10-23(19)28-24)15-16-29(25)26(30)21-8-3-5-9-22(21)27/h3-14,25,28H,2,15-16H2,1H3/t25-/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)=121.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.935 g/mol  logS: -6.69939  SlogP: 6.10337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226866  Sterimol/B1: 3.48991  Sterimol/B2: 4.57056  Sterimol/B3: 4.7585
  Sterimol/B4: 10.196  Sterimol/L: 15.7761 
 
 Surface and Volume Properties
  Accessible surface: 684.16  Positive charged surface: 385.164  Negative charged surface: 293.449  Volume: 408.125
  Hydrophobic surface: 612.77  Hydrophilic surface: 71.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.