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


CHEMBRIDGE-ZINC04819382

 MMsINC code: MMs00791406
Type: Ionized
Formula: C22H30ClN2O4+
SMILES:   Clc1cc(N2CC[NH+](CC2)CC(O)COCc2cc(OC)c(OC)cc2)ccc1
InChI:   InChI=1/C22H29ClN2O4/c1-27-21-7-6-17(12-22(21)28-2)15-29-16-20(26)14-24-8-10-25(11-9-24)19-5-3-4-18(23)13-19/h3-7,12-13,20,26H,8-11,14-16H2,1-2H3/p+1/t20-/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)=136.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.945 g/mol  logS: -3.87768  SlogP: 1.9062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551381  Sterimol/B1: 2.80319  Sterimol/B2: 4.87299  Sterimol/B3: 5.11796
  Sterimol/B4: 5.9062  Sterimol/L: 22.4834 
 
 Surface and Volume Properties
  Accessible surface: 751.913  Positive charged surface: 553.153  Negative charged surface: 198.76  Volume: 413.75
  Hydrophobic surface: 674.705  Hydrophilic surface: 77.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00791405
CHEMBRIDGE-ZINC04819382