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


ASINEX-ZINC03211297

 MMsINC code: MMs00288292
Type: Neutral
Formula: C21H24N4O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)c1ccc(N)cc1)C(OCCN(CC)CC)=O
InChI:   InChI=1/C21H24N4O3S/c1-3-25(4-2)11-12-28-20(27)15-7-10-17-18(13-15)29-21(23-17)24-19(26)14-5-8-16(22)9-6-14/h5-10,13H,3-4,11-12,22H2,1-2H3,(H,23,24,26)

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)=102.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -5.29664  SlogP: 3.6294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147098  Sterimol/B1: 2.56941  Sterimol/B2: 4.37104  Sterimol/B3: 4.68065
  Sterimol/B4: 5.44449  Sterimol/L: 23.1541 
 
 Surface and Volume Properties
  Accessible surface: 717.333  Positive charged surface: 449.435  Negative charged surface: 267.898  Volume: 389
  Hydrophobic surface: 508.57  Hydrophilic surface: 208.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00288293
ASINEX-ZINC03211297