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


COMGENEX-ZINC06832996

 MMsINC code: MMs01212289
Type: Neutral
Formula: C24H28N4OS
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1nc(nc(CC)c1Cc1cc(ccc1)C)C
InChI:   InChI=1/C24H28N4OS/c1-4-21-20(16-19-8-5-7-17(2)15-19)23(26-18(3)25-21)27-10-12-28(13-11-27)24(29)22-9-6-14-30-22/h5-9,14-15H,4,10-13,16H2,1-3H3

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)=165.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -5.1007  SlogP: 4.27048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13253  Sterimol/B1: 2.83967  Sterimol/B2: 4.19781  Sterimol/B3: 6.5124
  Sterimol/B4: 8.19648  Sterimol/L: 17.1887 
 
 Surface and Volume Properties
  Accessible surface: 694.053  Positive charged surface: 431.316  Negative charged surface: 262.737  Volume: 414.75
  Hydrophobic surface: 607.236  Hydrophilic surface: 86.817
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.