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


ASINEX-ZINC04849642

 MMsINC code: MMs00380043
Type: Tautomer
Formula: C20H30N6
SMILES:   n1nnn(c1C(N1CCN(CC1)c1ccccc1)CC)C1CCCCC1
InChI:   InChI=1/C20H30N6/c1-2-19(20-21-22-23-26(20)18-11-7-4-8-12-18)25-15-13-24(14-16-25)17-9-5-3-6-10-17/h3,5-6,9-10,18-19H,2,4,7-8,11-16H2,1H3/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)=139.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.502 g/mol  logS: -2.80345  SlogP: 3.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789075  Sterimol/B1: 2.24598  Sterimol/B2: 2.57393  Sterimol/B3: 6.58032
  Sterimol/B4: 8.56878  Sterimol/L: 17.5841 
 
 Surface and Volume Properties
  Accessible surface: 622.742  Positive charged surface: 414.317  Negative charged surface: 174.761  Volume: 362
  Hydrophobic surface: 562.31  Hydrophilic surface: 60.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00380042
ASINEX-ZINC04849642