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


COMGENEX-ZINC06774919

 MMsINC code: MMs01207027
Type: Neutral
Formula: C22H28N4OS
SMILES:   s1cccc1-c1nc(N(CCC(=O)NCC(C)C)CCC)c2c(n1)cccc2
InChI:   InChI=1/C22H28N4OS/c1-4-12-26(13-11-20(27)23-15-16(2)3)22-17-8-5-6-9-18(17)24-21(25-22)19-10-7-14-28-19/h5-10,14,16H,4,11-13,15H2,1-3H3,(H,23,27)

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)=87.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.559 g/mol  logS: -5.99552  SlogP: 4.737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163855  Sterimol/B1: 1.969  Sterimol/B2: 4.61246  Sterimol/B3: 8.57031
  Sterimol/B4: 8.62277  Sterimol/L: 18.2823 
 
 Surface and Volume Properties
  Accessible surface: 718.625  Positive charged surface: 450.884  Negative charged surface: 266.313  Volume: 400.875
  Hydrophobic surface: 587.51  Hydrophilic surface: 131.115
 
 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.