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


ASINEX-ZINC04849721

 MMsINC code: MMs00380238
Type: Tautomer
Formula: C22H32N6
SMILES:   n1nnn(c1C(N1CCN(CC1)CC=C)c1ccc(cc1)C)C1CCCCC1
InChI:   InChI=1/C22H32N6/c1-3-13-26-14-16-27(17-15-26)21(19-11-9-18(2)10-12-19)22-23-24-25-28(22)20-7-5-4-6-8-20/h3,9-12,20-21H,1,4-8,13-17H2,2H3/t21-/m1/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)=90.7307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.54 g/mol  logS: -3.18866  SlogP: 3.57072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115992  Sterimol/B1: 2.14233  Sterimol/B2: 2.93304  Sterimol/B3: 5.63189
  Sterimol/B4: 12.1603  Sterimol/L: 16.1489 
 
 Surface and Volume Properties
  Accessible surface: 674.356  Positive charged surface: 451.757  Negative charged surface: 189.505  Volume: 397.625
  Hydrophobic surface: 587.874  Hydrophilic surface: 86.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs00380237
ASINEX-ZINC04849721