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


CHEMDIV-ZINC04757392

 MMsINC code: MMs00947288
Type: Ionized
Formula: C24H37N4OS+
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCC[NH+]1CCCCCC1)CC
InChI:   InChI=1/C24H36N4OS/c1-2-19-8-9-21-22(18-19)30-24(26-21)28-16-10-20(11-17-28)23(29)25-12-7-15-27-13-5-3-4-6-14-27/h8-9,18,20H,2-7,10-17H2,1H3,(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)=33.7943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.653 g/mol  logS: -5.1009  SlogP: 3.04027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400759  Sterimol/B1: 2.23128  Sterimol/B2: 3.69262  Sterimol/B3: 4.01059
  Sterimol/B4: 9.60598  Sterimol/L: 21.4493 
 
 Surface and Volume Properties
  Accessible surface: 778.832  Positive charged surface: 604.362  Negative charged surface: 174.47  Volume: 444.125
  Hydrophobic surface: 659.463  Hydrophilic surface: 119.369
 
 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:


MMs00947287
CHEMDIV-ZINC04757392