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


ASINEX-ZINC04861838

 MMsINC code: MMs00388516
Type: Neutral
Formula: C21H24N4OS
SMILES:   S(C)c1ccc(NC(=O)N2CC(CCC2)c2[nH]c3c(n2)cc(cc3)C)cc1
InChI:   InChI=1/C21H24N4OS/c1-14-5-10-18-19(12-14)24-20(23-18)15-4-3-11-25(13-15)21(26)22-16-6-8-17(27-2)9-7-16/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,22,26)(H,23,24)/t15-/m0/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)=62.8493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -5.32535  SlogP: 5.00472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410831  Sterimol/B1: 2.94323  Sterimol/B2: 3.38407  Sterimol/B3: 4.81343
  Sterimol/B4: 7.76303  Sterimol/L: 20.6666 
 
 Surface and Volume Properties
  Accessible surface: 674.268  Positive charged surface: 414.535  Negative charged surface: 259.733  Volume: 367
  Hydrophobic surface: 559.788  Hydrophilic surface: 114.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.