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


COMGENEX-ZINC04925089

 MMsINC code: MMs01169721
Type: Ionized
Formula: C24H28ClN4O+
SMILES:   Clc1ccccc1-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)NCC[NH+]1CCCC1
InChI:   InChI=1/C24H27ClN4O/c1-17-9-10-18(2)22(15-17)29-23(24(30)26-11-14-28-12-5-6-13-28)16-21(27-29)19-7-3-4-8-20(19)25/h3-4,7-10,15-16H,5-6,11-14H2,1-2H3,(H,26,30)/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)=80.5086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.968 g/mol  logS: -6.02758  SlogP: 3.21804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760337  Sterimol/B1: 2.79108  Sterimol/B2: 3.41226  Sterimol/B3: 5.5447
  Sterimol/B4: 7.38425  Sterimol/L: 19.2666 
 
 Surface and Volume Properties
  Accessible surface: 709.393  Positive charged surface: 443.535  Negative charged surface: 265.858  Volume: 422.5
  Hydrophobic surface: 640.142  Hydrophilic surface: 69.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01169720
COMGENEX-ZINC04925089