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


PUBCHEM-ZINC06025531

 MMsINC code: MMs03500517
Type: Ionized
Formula: C20H25ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1C[NH2+]C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H24ClN3/c21-18-3-1-16(2-4-18)19-17(12-23-24-19)11-22-20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,12-15,22H,5-11H2,(H,23,24)/p+1/t13-,14+,15-,20-

Download   format file 
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)=47.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.894 g/mol  logS: -5.49298  SlogP: 4.0287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163308  Sterimol/B1: 2.59119  Sterimol/B2: 5.10376  Sterimol/B3: 5.86576
  Sterimol/B4: 6.78163  Sterimol/L: 13.1856 
 
 Surface and Volume Properties
  Accessible surface: 564.665  Positive charged surface: 383.503  Negative charged surface: 181.162  Volume: 334.875
  Hydrophobic surface: 488.933  Hydrophilic surface: 75.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03500516
PUBCHEM-ZINC06025531