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


CHEMDIV-ZINC06841101

 MMsINC code: MMs01045917
Type: Ionized
Formula: C23H27N4O2S+
SMILES:   s1c2N=C3N(CCCC3)C(=O)c2c(C)c1C(=O)NCC[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C23H26N4O2S/c1-15-19-22(25-18-8-4-5-11-27(18)23(19)29)30-20(15)21(28)24-10-13-26-12-9-16-6-2-3-7-17(16)14-26/h2-3,6-7H,4-5,8-14H2,1H3,(H,24,28)/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)=45.8796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.561 g/mol  logS: -4.76956  SlogP: 2.36359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018905  Sterimol/B1: 1.99403  Sterimol/B2: 2.26075  Sterimol/B3: 4.54555
  Sterimol/B4: 6.90375  Sterimol/L: 23.04 
 
 Surface and Volume Properties
  Accessible surface: 708.912  Positive charged surface: 487.809  Negative charged surface: 221.103  Volume: 405.125
  Hydrophobic surface: 603.508  Hydrophilic surface: 105.404
 
 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:


MMs01045916
CHEMDIV-ZINC06841101