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


COMGENEX-ZINC04875534

 MMsINC code: MMs01165162
Type: Neutral
Formula: C20H28N4OS
SMILES:   s1nc(nc1N1CC(CCC1)C(=O)NC(C(C)C)C)Cc1ccccc1
InChI:   InChI=1/C20H28N4OS/c1-14(2)15(3)21-19(25)17-10-7-11-24(13-17)20-22-18(23-26-20)12-16-8-5-4-6-9-16/h4-6,8-9,14-15,17H,7,10-13H2,1-3H3,(H,21,25)/t15-,17-/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)=103.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.537 g/mol  logS: -4.42464  SlogP: 3.50597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718366  Sterimol/B1: 2.54968  Sterimol/B2: 3.67019  Sterimol/B3: 4.8144
  Sterimol/B4: 9.06429  Sterimol/L: 17.1572 
 
 Surface and Volume Properties
  Accessible surface: 678.754  Positive charged surface: 477.367  Negative charged surface: 201.387  Volume: 371.125
  Hydrophobic surface: 549.798  Hydrophilic surface: 128.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.