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


COMGENEX-ZINC06682386

 MMsINC code: MMs01180545
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1ccnc1CN(C(=O)c1nc2c(cc1)cccc2)CCCC
InChI:   InChI=1/C18H19N3OS/c1-2-3-11-21(13-17-19-10-12-23-17)18(22)16-9-8-14-6-4-5-7-15(14)20-16/h4-10,12H,2-3,11,13H2,1H3

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)=98.0997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -3.68003  SlogP: 4.4002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122816  Sterimol/B1: 2.16427  Sterimol/B2: 2.78101  Sterimol/B3: 4.83267
  Sterimol/B4: 8.9639  Sterimol/L: 15.136 
 
 Surface and Volume Properties
  Accessible surface: 550.585  Positive charged surface: 330.116  Negative charged surface: 215.291  Volume: 315
  Hydrophobic surface: 477.892  Hydrophilic surface: 72.693
 
 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.