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


ASINEX-ZINC04384561

 MMsINC code: MMs00329319
Type: Neutral
Formula: C24H24N4O2
SMILES:   O=C1N2C(N(c3c2cccc3)CC(O)CNc2ccc(cc2)CC)=C(C#N)C(=C1)C
InChI:   InChI=1/C24H24N4O2/c1-3-17-8-10-18(11-9-17)26-14-19(29)15-27-21-6-4-5-7-22(21)28-23(30)12-16(2)20(13-25)24(27)28/h4-12,19,26,29H,3,14-15H2,1-2H3/t19-/m1/s1

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)=140.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -5.93398  SlogP: 3.57005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413173  Sterimol/B1: 3.21029  Sterimol/B2: 4.34633  Sterimol/B3: 5.3569
  Sterimol/B4: 7.51433  Sterimol/L: 19.0963 
 
 Surface and Volume Properties
  Accessible surface: 677.738  Positive charged surface: 404.629  Negative charged surface: 273.109  Volume: 393.125
  Hydrophobic surface: 518.328  Hydrophilic surface: 159.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.