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


ENAMINE-ZINC03253428

 MMsINC code: MMs01332070
Type: Neutral
Formula: C20H25N3S
SMILES:   s1cc(nc1CCn1nc(cc1C)C)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H25N3S/c1-14-12-15(2)23(22-14)11-10-19-21-18(13-24-19)16-6-8-17(9-7-16)20(3,4)5/h6-9,12-13H,10-11H2,1-5H3

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)=70.3814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.507 g/mol  logS: -5.28729  SlogP: 5.43001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249676  Sterimol/B1: 3.45059  Sterimol/B2: 3.65388  Sterimol/B3: 4.92373
  Sterimol/B4: 5.3973  Sterimol/L: 19.7443 
 
 Surface and Volume Properties
  Accessible surface: 646.991  Positive charged surface: 393.288  Negative charged surface: 253.704  Volume: 352.125
  Hydrophobic surface: 572.092  Hydrophilic surface: 74.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.