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


CHEMDIV-ZINC06748779

 MMsINC code: MMs01011151
Type: Ionized
Formula: C24H27N4OS+
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccccc1)C(=O)NCCC[NH+]1CCCCC1
InChI:   InChI=1/C24H26N4OS/c29-23(25-12-7-15-27-13-5-2-6-14-27)19-10-11-21-22(16-19)30-24-26-20(17-28(21)24)18-8-3-1-4-9-18/h1,3-4,8-11,16-17H,2,5-7,12-15H2,(H,25,29)/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)=61.7332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.573 g/mol  logS: -6.28349  SlogP: 3.1926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336616  Sterimol/B1: 2.93007  Sterimol/B2: 3.91132  Sterimol/B3: 4.36421
  Sterimol/B4: 6.05056  Sterimol/L: 24.1071 
 
 Surface and Volume Properties
  Accessible surface: 739.712  Positive charged surface: 472.255  Negative charged surface: 267.457  Volume: 414.125
  Hydrophobic surface: 631.537  Hydrophilic surface: 108.175
 
 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:


MMs01011150
CHEMDIV-ZINC06748779