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


ASINEX-ZINC04168553

 MMsINC code: MMs00313824
Type: Neutral
Formula: C24H25N3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cc(cc2)CC)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H25N3S/c1-5-16-8-13-20-19(15-16)22(21-7-6-14-28-21)26-27-23(25-20)17-9-11-18(12-10-17)24(2,3)4/h6-15H,5H2,1-4H3,(H,25,27)

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)=152.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.551 g/mol  logS: -8.69337  SlogP: 6.04187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476153  Sterimol/B1: 2.97544  Sterimol/B2: 3.30337  Sterimol/B3: 4.52518
  Sterimol/B4: 8.94802  Sterimol/L: 18.4675 
 
 Surface and Volume Properties
  Accessible surface: 677.159  Positive charged surface: 396.108  Negative charged surface: 281.05  Volume: 394
  Hydrophobic surface: 557.122  Hydrophilic surface: 120.037
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.