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


PUBCHEM-ZINC06440561

 MMsINC code: MMs03731137
Type: Neutral
Formula: C20H21N3OS
SMILES:   s1cc(nc1C(N)CC)C(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H21N3OS/c1-2-16(21)20-22-17(13-25-20)19(24)23-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16,18H,2,21H2,1H3,(H,23,24)/t16-/m0/s1

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)=67.0088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -4.11508  SlogP: 4.2633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118555  Sterimol/B1: 4.04812  Sterimol/B2: 4.71331  Sterimol/B3: 5.00272
  Sterimol/B4: 6.42917  Sterimol/L: 15.4371 
 
 Surface and Volume Properties
  Accessible surface: 636.627  Positive charged surface: 352.901  Negative charged surface: 283.726  Volume: 343.875
  Hydrophobic surface: 529.873  Hydrophilic surface: 106.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.