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


COMGENEX-ZINC05100432

 MMsINC code: MMs01175651
Type: Neutral
Formula: C20H28N4OS
SMILES:   s1nc(nc1N1CC(CCC1)C(=O)NCCCCC)Cc1ccccc1
InChI:   InChI=1/C20H28N4OS/c1-2-3-7-12-21-19(25)17-11-8-13-24(15-17)20-22-18(23-26-20)14-16-9-5-4-6-10-16/h4-6,9-10,17H,2-3,7-8,11-15H2,1H3,(H,21,25)/t17-/m1/s1

Download   format file 
Drug Similarity  |  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)=85.8043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.537 g/mol  logS: -4.9261  SlogP: 3.65167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513017  Sterimol/B1: 3.24578  Sterimol/B2: 3.92671  Sterimol/B3: 4.48393
  Sterimol/B4: 9.36242  Sterimol/L: 18.9208 
 
 Surface and Volume Properties
  Accessible surface: 702.103  Positive charged surface: 525.909  Negative charged surface: 176.194  Volume: 375.375
  Hydrophobic surface: 600.86  Hydrophilic surface: 101.243
 
 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.