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


COMGENEX-ZINC04752519

 MMsINC code: MMs01157226
Type: Ionized
Formula: C24H27ClN3O+
SMILES:   Clc1ccccc1-n1c(cc(C(=O)NCC[NH+]2CCCC2)c1C)-c1ccccc1
InChI:   InChI=1/C24H26ClN3O/c1-18-20(24(29)26-13-16-27-14-7-8-15-27)17-23(19-9-3-2-4-10-19)28(18)22-12-6-5-11-21(22)25/h2-6,9-12,17H,7-8,13-16H2,1H3,(H,26,29)/p+1

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)=88.9665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.953 g/mol  logS: -5.56084  SlogP: 3.51462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567984  Sterimol/B1: 2.48954  Sterimol/B2: 3.83796  Sterimol/B3: 4.57388
  Sterimol/B4: 8.72069  Sterimol/L: 18.18 
 
 Surface and Volume Properties
  Accessible surface: 699.74  Positive charged surface: 464.315  Negative charged surface: 235.425  Volume: 409
  Hydrophobic surface: 632.844  Hydrophilic surface: 66.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01157225
COMGENEX-ZINC04752519