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


ASINEX-ZINC04967479

 MMsINC code: MMs00416305
Type: Neutral
Formula: C24H28N4O3
SMILES:   O=C1N=C2N(C=CC=C2)C(C1)(C(=O)N(CC(=O)NC1CCCC1)c1ccccc1C)C
InChI:   InChI=1/C24H28N4O3/c1-17-9-3-6-12-19(17)27(16-22(30)25-18-10-4-5-11-18)23(31)24(2)15-21(29)26-20-13-7-8-14-28(20)24/h3,6-9,12-14,18H,4-5,10-11,15-16H2,1-2H3,(H,25,30)/t24-/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)=348.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.6038  SlogP: 2.85982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218474  Sterimol/B1: 3.49288  Sterimol/B2: 4.99568  Sterimol/B3: 6.17187
  Sterimol/B4: 6.41079  Sterimol/L: 14.6675 
 
 Surface and Volume Properties
  Accessible surface: 610.399  Positive charged surface: 383.949  Negative charged surface: 226.45  Volume: 395.25
  Hydrophobic surface: 518.912  Hydrophilic surface: 91.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.