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


ASINEX-ZINC04968352

 MMsINC code: MMs00417295
Type: Neutral
Formula: C20H26N6O
SMILES:   OC1CCN(CC1)C(c1ccc(cc1)C#N)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H26N6O/c21-14-15-6-8-16(9-7-15)19(25-12-10-18(27)11-13-25)20-22-23-24-26(20)17-4-2-1-3-5-17/h6-9,17-19,27H,1-5,10-13H2/t19-/m0/s1

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)=61.3185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.469 g/mol  logS: -2.87255  SlogP: 2.78708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145011  Sterimol/B1: 2.55362  Sterimol/B2: 4.97961  Sterimol/B3: 6.04298
  Sterimol/B4: 9.29229  Sterimol/L: 14.1538 
 
 Surface and Volume Properties
  Accessible surface: 611.197  Positive charged surface: 392.505  Negative charged surface: 185.586  Volume: 359.375
  Hydrophobic surface: 457.637  Hydrophilic surface: 153.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00417296
ASINEX-ZINC04968352