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


ENAMINE-ZINC03253769

 MMsINC code: MMs01332282
Type: Neutral
Formula: C20H21N3OS
SMILES:   S(CC(=O)NC(CCc1ccccc1)C)c1ncnc2c1cccc2
InChI:   InChI=1/C20H21N3OS/c1-15(11-12-16-7-3-2-4-8-16)23-19(24)13-25-20-17-9-5-6-10-18(17)21-14-22-20/h2-10,14-15H,11-13H2,1H3,(H,23,24)/t15-/m1/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)=60.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -5.998  SlogP: 3.85937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440708  Sterimol/B1: 2.16821  Sterimol/B2: 2.48015  Sterimol/B3: 4.82324
  Sterimol/B4: 7.90145  Sterimol/L: 20.1865 
 
 Surface and Volume Properties
  Accessible surface: 649.421  Positive charged surface: 396.379  Negative charged surface: 247.113  Volume: 347.625
  Hydrophobic surface: 501.101  Hydrophilic surface: 148.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.