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


ASINEX-ZINC00713265

 MMsINC code: MMs00152154
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C(N1CCCCCC1)c1cnn(c1NC(=O)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H24N4O2/c28-22(18-11-5-3-6-12-18)25-21-20(23(29)26-15-9-1-2-10-16-26)17-24-27(21)19-13-7-4-8-14-19/h3-8,11-14,17H,1-2,9-10,15-16H2,(H,25,28)

Download   format file 
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)=148.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.8161  SlogP: 4.1408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106238  Sterimol/B1: 2.43898  Sterimol/B2: 3.99887  Sterimol/B3: 4.08076
  Sterimol/B4: 10.164  Sterimol/L: 14.8272 
 
 Surface and Volume Properties
  Accessible surface: 641.057  Positive charged surface: 403.457  Negative charged surface: 237.6  Volume: 375.75
  Hydrophobic surface: 587.565  Hydrophilic surface: 53.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.