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


ASINEX-ZINC01830081

 MMsINC code: MMs00258854
Type: Neutral
Formula: C23H28N4O
SMILES:   O(C)c1ccc(cc1)C=1N(c2n(C=1)c1c(n2)cccc1)CCCNC(C)(C)C
InChI:   InChI=1/C23H28N4O/c1-23(2,3)24-14-7-15-26-21(17-10-12-18(28-4)13-11-17)16-27-20-9-6-5-8-19(20)25-22(26)27/h5-6,8-13,16,24H,7,14-15H2,1-4H3

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)=111.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -5.48332  SlogP: 4.5987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754724  Sterimol/B1: 3.01106  Sterimol/B2: 4.21019  Sterimol/B3: 4.51589
  Sterimol/B4: 9.42841  Sterimol/L: 16.8484 
 
 Surface and Volume Properties
  Accessible surface: 694.531  Positive charged surface: 464.62  Negative charged surface: 229.911  Volume: 389.625
  Hydrophobic surface: 578.867  Hydrophilic surface: 115.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00258855
ASINEX-ZINC01830081