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


COMGENEX-ZINC06677347

 MMsINC code: MMs01179792
Type: Neutral
Formula: C23H21N3OS
SMILES:   s1ccnc1CN(C(=O)c1nc2c(cc1)cccc2)CCCc1ccccc1
InChI:   InChI=1/C23H21N3OS/c27-23(21-13-12-19-10-4-5-11-20(19)25-21)26(17-22-24-14-16-28-22)15-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-14,16H,6,9,15,17H2

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)=121.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -4.66697  SlogP: 5.23287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988262  Sterimol/B1: 2.71306  Sterimol/B2: 3.43182  Sterimol/B3: 4.50807
  Sterimol/B4: 10.0053  Sterimol/L: 15.9369 
 
 Surface and Volume Properties
  Accessible surface: 633.493  Positive charged surface: 353.84  Negative charged surface: 273.539  Volume: 378
  Hydrophobic surface: 581.655  Hydrophilic surface: 51.838
 
 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.