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


CHEMDIV-ZINC06744135

 MMsINC code: MMs01008598
Type: Neutral
Formula: C21H26ClNO
SMILES:   Clc1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)C
InChI:   InChI=1/C21H26ClNO/c1-21(24,18-10-12-19(22)13-11-18)20(17-8-4-2-5-9-17)16-23-14-6-3-7-15-23/h2,4-5,8-13,20,24H,3,6-7,14-16H2,1H3/t20-,21+/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)=98.6849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.898 g/mol  logS: -4.57337  SlogP: 5.1287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223728  Sterimol/B1: 2.02981  Sterimol/B2: 3.59934  Sterimol/B3: 5.06212
  Sterimol/B4: 9.01281  Sterimol/L: 15.5754 
 
 Surface and Volume Properties
  Accessible surface: 580.731  Positive charged surface: 360.572  Negative charged surface: 220.159  Volume: 347.125
  Hydrophobic surface: 545.269  Hydrophilic surface: 35.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01008599
CHEMDIV-ZINC06744135