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


ASINEX-ZINC04965339

 MMsINC code: MMs00414390
Type: Neutral
Formula: C21H23N3OS
SMILES:   s1c2c(nc1N1CCC(CC1)C(=O)NCc1ccc(cc1)C)cccc2
InChI:   InChI=1/C21H23N3OS/c1-15-6-8-16(9-7-15)14-22-20(25)17-10-12-24(13-11-17)21-23-18-4-2-3-5-19(18)26-21/h2-9,17H,10-14H2,1H3,(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)=85.7813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -5.32239  SlogP: 4.40392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346198  Sterimol/B1: 2.43226  Sterimol/B2: 2.96884  Sterimol/B3: 4.31108
  Sterimol/B4: 7.29428  Sterimol/L: 21.1465 
 
 Surface and Volume Properties
  Accessible surface: 660.017  Positive charged surface: 413.607  Negative charged surface: 246.41  Volume: 359.25
  Hydrophobic surface: 578.19  Hydrophilic surface: 81.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.