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


ASINEX-ZINC04850374

 MMsINC code: MMs00381722
Type: Tautomer
Formula: C24H32N6
SMILES:   n1nnn(C(CC)(C)C)c1C(N1CCN(CC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C24H32N6/c1-4-24(2,3)30-23(25-26-27-30)22(21-13-9-6-10-14-21)29-17-15-28(16-18-29)19-20-11-7-5-8-12-20/h5-14,22H,4,15-19H2,1-3H3/t22-/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)=140.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.562 g/mol  logS: -3.69867  SlogP: 4.3988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136077  Sterimol/B1: 2.1458  Sterimol/B2: 2.84216  Sterimol/B3: 6.06904
  Sterimol/B4: 10.2343  Sterimol/L: 16.7585 
 
 Surface and Volume Properties
  Accessible surface: 675.693  Positive charged surface: 420.575  Negative charged surface: 222.505  Volume: 417
  Hydrophobic surface: 596.586  Hydrophilic surface: 79.107
 
 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:


MMs00381721
ASINEX-ZINC04850374