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


CHEMBRIDGE-ZINC01116258

 MMsINC code: MMs00663362
Type: Ionized
Formula: C20H24Cl2N3O2+
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(N2CC[NH+](CC2)C)cc1)C
InChI:   InChI=1/C20H23Cl2N3O2/c1-14(27-19-8-3-15(21)13-18(19)22)20(26)23-16-4-6-17(7-5-16)25-11-9-24(2)10-12-25/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)/p+1/t14-/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)=119.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.337 g/mol  logS: -5.17723  SlogP: 2.7341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392421  Sterimol/B1: 2.39865  Sterimol/B2: 2.9624  Sterimol/B3: 5.84841
  Sterimol/B4: 6.55752  Sterimol/L: 22.3086 
 
 Surface and Volume Properties
  Accessible surface: 697.5  Positive charged surface: 424.905  Negative charged surface: 272.595  Volume: 381.75
  Hydrophobic surface: 584.3  Hydrophilic surface: 113.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00663361
CHEMBRIDGE-ZINC01116258