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


IBS-ZINC04807225

 MMsINC code: MMs01894555
Type: Neutral
Formula: C20H32N3S+
SMILES:   S1Cc2c(CC1(C)C)c(C#N)c([nH+]c2CCC)NCCCCCC
InChI:   InChI=1/C20H31N3S/c1-5-7-8-9-11-22-19-16(13-21)15-12-20(3,4)24-14-17(15)18(23-19)10-6-2/h5-12,14H2,1-4H3,(H,22,23)/p+1

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)=54.8833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.563 g/mol  logS: -5.46975  SlogP: 5.15132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342992  Sterimol/B1: 3.26375  Sterimol/B2: 3.47535  Sterimol/B3: 5.08955
  Sterimol/B4: 7.88362  Sterimol/L: 19.6711 
 
 Surface and Volume Properties
  Accessible surface: 679.239  Positive charged surface: 488.626  Negative charged surface: 190.613  Volume: 376.875
  Hydrophobic surface: 471.44  Hydrophilic surface: 207.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01894556
IBS-ZINC04807225