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


COMGENEX-ZINC06711963

 MMsINC code: MMs01191635
Type: Ionized
Formula: C22H27ClN3O+
SMILES:   Clc1ccc(cc1)C(CC(=O)NCC[NH+](C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C22H26ClN3O/c1-25(2)13-12-24-22(27)14-19(16-8-10-17(23)11-9-16)20-15-26(3)21-7-5-4-6-18(20)21/h4-11,15,19H,12-14H2,1-3H3,(H,24,27)/p+1/t19-/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)=59.6609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.931 g/mol  logS: -3.90856  SlogP: 2.9736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13666  Sterimol/B1: 2.3686  Sterimol/B2: 2.8308  Sterimol/B3: 7.1841
  Sterimol/B4: 9.50522  Sterimol/L: 17.8149 
 
 Surface and Volume Properties
  Accessible surface: 684.239  Positive charged surface: 463.439  Negative charged surface: 216.44  Volume: 391.5
  Hydrophobic surface: 580.167  Hydrophilic surface: 104.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01191634
COMGENEX-ZINC06711963