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


COMGENEX-ZINC04491022

 MMsINC code: MMs01142037
Type: Neutral
Formula: C22H30N4OS
SMILES:   s1nc(nc1N1CC(N(CC1)C(=O)C1CCCCC1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C22H30N4OS/c1-16-8-10-18(11-9-16)14-20-23-22(28-24-20)25-12-13-26(17(2)15-25)21(27)19-6-4-3-5-7-19/h8-11,17,19H,3-7,12-15H2,1-2H3/t17-/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)=152.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.575 g/mol  logS: -5.75632  SlogP: 4.05469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701828  Sterimol/B1: 2.20204  Sterimol/B2: 2.6856  Sterimol/B3: 4.83745
  Sterimol/B4: 9.33845  Sterimol/L: 17.0014 
 
 Surface and Volume Properties
  Accessible surface: 690.205  Positive charged surface: 515.684  Negative charged surface: 174.521  Volume: 391.125
  Hydrophobic surface: 612.929  Hydrophilic surface: 77.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.