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


ENAMINE-ZINC05071539

 MMsINC code: MMs01582792
Type: Neutral
Formula: C19H22N4OS
SMILES:   S(CC(=O)NC1(CCCC1)C#N)c1nccn1-c1ccc(cc1C)C
InChI:   InChI=1/C19H22N4OS/c1-14-5-6-16(15(2)11-14)23-10-9-21-18(23)25-12-17(24)22-19(13-20)7-3-4-8-19/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,22,24)

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)=101.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -5.47036  SlogP: 3.53382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785184  Sterimol/B1: 2.33931  Sterimol/B2: 3.44256  Sterimol/B3: 4.99909
  Sterimol/B4: 9.219  Sterimol/L: 17.4025 
 
 Surface and Volume Properties
  Accessible surface: 636.637  Positive charged surface: 410.374  Negative charged surface: 226.263  Volume: 346.125
  Hydrophobic surface: 502.435  Hydrophilic surface: 134.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.