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


COMGENEX-ZINC06695712

 MMsINC code: MMs01187377
Type: Neutral
Formula: C23H32N4O2S
SMILES:   S(Cc1cc(ccc1)C(=O)NCCOC)c1nc(cc(n1)N1CCCC1)C(C)(C)C
InChI:   InChI=1/C23H32N4O2S/c1-23(2,3)19-15-20(27-11-5-6-12-27)26-22(25-19)30-16-17-8-7-9-18(14-17)21(28)24-10-13-29-4/h7-9,14-15H,5-6,10-13,16H2,1-4H3,(H,24,28)

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)=107.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.601 g/mol  logS: -5.6773  SlogP: 4.3092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477514  Sterimol/B1: 3.70258  Sterimol/B2: 3.90811  Sterimol/B3: 5.00798
  Sterimol/B4: 8.74973  Sterimol/L: 21.1663 
 
 Surface and Volume Properties
  Accessible surface: 775.091  Positive charged surface: 561.788  Negative charged surface: 213.303  Volume: 432.75
  Hydrophobic surface: 598.876  Hydrophilic surface: 176.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.