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


ASINEX-ZINC00779180

 MMsINC code: MMs00159107
Type: Neutral
Formula: C20H28N4OS
SMILES:   S(CC(=O)N1C(CCCC1C)C)c1nnc(n1CC)Cc1ccccc1
InChI:   InChI=1/C20H28N4OS/c1-4-23-18(13-17-11-6-5-7-12-17)21-22-20(23)26-14-19(25)24-15(2)9-8-10-16(24)3/h5-7,11-12,15-16H,4,8-10,13-14H2,1-3H3/t15-,16-/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)=82.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.537 g/mol  logS: -4.93764  SlogP: 4.03677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784152  Sterimol/B1: 2.38138  Sterimol/B2: 3.25324  Sterimol/B3: 5.03673
  Sterimol/B4: 8.64302  Sterimol/L: 17.2634 
 
 Surface and Volume Properties
  Accessible surface: 657.862  Positive charged surface: 423.672  Negative charged surface: 234.19  Volume: 373.5
  Hydrophobic surface: 514.634  Hydrophilic surface: 143.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.