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


ASINEX-ZINC05002386

 MMsINC code: MMs00431732
Type: Ionized
Formula: C23H31N4O2S+
SMILES:   s1c(C)c(nc1NC(=O)C[NH+]1CCCCC1)-c1cc2CCN(c2cc1)C(=O)C(C)C
InChI:   InChI=1/C23H30N4O2S/c1-15(2)22(29)27-12-9-17-13-18(7-8-19(17)27)21-16(3)30-23(25-21)24-20(28)14-26-10-5-4-6-11-26/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H,24,25,28)/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)=63.0931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.593 g/mol  logS: -5.08543  SlogP: 2.67089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330554  Sterimol/B1: 2.13139  Sterimol/B2: 2.29215  Sterimol/B3: 5.7441
  Sterimol/B4: 7.78937  Sterimol/L: 23.2982 
 
 Surface and Volume Properties
  Accessible surface: 745.872  Positive charged surface: 535.586  Negative charged surface: 210.286  Volume: 421.125
  Hydrophobic surface: 601.866  Hydrophilic surface: 144.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00431731
ASINEX-ZINC05002386