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


CHEMDIV-ZINC06877805

MMsINC code: MMs01053300

Type: Neutral
Formula: C23H28N4OS
SMILES:   S(Cc1ccc(cc1)C)c1nc2cccnc2n1CC(=O)N(C)C1CCCCC1
InChI:   InChI=1/C23H28N4OS/c1-17-10-12-18(13-11-17)16-29-23-25-20-9-6-14-24-22(20)27(23)15-21(28)26(2)19-7-4-3-5-8-19/h6,9-14,19H,3-5,7-8,15-16H2,1-2H3

Download   format file 
Drug Similarity  |  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)=64.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -7.08019  SlogP: 5.35592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809202  Sterimol/B1: 2.69592  Sterimol/B2: 3.63201  Sterimol/B3: 4.18222
  Sterimol/B4: 12.006  Sterimol/L: 17.9498 
 
 Surface and Volume Properties
  Accessible surface: 726.925  Positive charged surface: 507.104  Negative charged surface: 219.821  Volume: 406
  Hydrophobic surface: 651.743  Hydrophilic surface: 75.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.