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


ASINEX-ZINC04160489

 MMsINC code: MMs00311952
Type: Neutral
Formula: C20H28N4O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCCN(C)C)NCCOC
InChI:   InChI=1/C20H28N4O4S/c1-23(2)6-4-7-24(20(29)21-5-8-26-3)12-15-9-14-10-17-18(28-13-27-17)11-16(14)22-19(15)25/h9-11H,4-8,12-13H2,1-3H3,(H,21,29)(H,22,25)

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)=77.1309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.534 g/mol  logS: -3.78356  SlogP: 1.5254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058747  Sterimol/B1: 3.81371  Sterimol/B2: 4.15423  Sterimol/B3: 4.44846
  Sterimol/B4: 7.72405  Sterimol/L: 18.5157 
 
 Surface and Volume Properties
  Accessible surface: 692.347  Positive charged surface: 543.919  Negative charged surface: 148.427  Volume: 398.5
  Hydrophobic surface: 519.966  Hydrophilic surface: 172.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00311953
ASINEX-ZINC04160489