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


CHEMDIV-ZINC04757399

 MMsINC code: MMs00947298
Type: Ionized
Formula: C24H39N4OS+
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCC[NH+](CCC)CCC)CC
InChI:   InChI=1/C24H38N4OS/c1-4-13-27(14-5-2)15-7-12-25-23(29)20-10-16-28(17-11-20)24-26-21-9-8-19(6-3)18-22(21)30-24/h8-9,18,20H,4-7,10-17H2,1-3H3,(H,25,29)/p+1

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)=25.4861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.669 g/mol  logS: -5.20294  SlogP: 3.28627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533799  Sterimol/B1: 2.53194  Sterimol/B2: 5.6565  Sterimol/B3: 5.97166
  Sterimol/B4: 6.2334  Sterimol/L: 23.4067 
 
 Surface and Volume Properties
  Accessible surface: 822.676  Positive charged surface: 619.583  Negative charged surface: 203.093  Volume: 456.625
  Hydrophobic surface: 665.187  Hydrophilic surface: 157.489
 
 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:


MMs00947297
CHEMDIV-ZINC04757399