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


ASINEX-ZINC04241390

 MMsINC code: MMs00321334
Type: Neutral
Formula: C23H28N4OS
SMILES:   s1c2CCCCc2c2c1ncnc2NCCNC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H28N4OS/c1-23(2,3)16-10-8-15(9-11-16)21(28)25-13-12-24-20-19-17-6-4-5-7-18(17)29-22(19)27-14-26-20/h8-11,14H,4-7,12-13H2,1-3H3,(H,25,28)(H,24,26,27)

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)=94.0719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -7.70925  SlogP: 4.70944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163808  Sterimol/B1: 2.35604  Sterimol/B2: 4.19937  Sterimol/B3: 4.88303
  Sterimol/B4: 6.99204  Sterimol/L: 21.0347 
 
 Surface and Volume Properties
  Accessible surface: 707  Positive charged surface: 475.517  Negative charged surface: 225.565  Volume: 402.5
  Hydrophobic surface: 533.272  Hydrophilic surface: 173.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.