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


ASINEX-ZINC00317087

 MMsINC code: MMs00117375
Type: Neutral
Formula: C19H23N3O2
SMILES:   O(CC(=O)N1CCN(CC1)Cc1cccnc1)c1ccc(cc1)C
InChI:   InChI=1/C19H23N3O2/c1-16-4-6-18(7-5-16)24-15-19(23)22-11-9-21(10-12-22)14-17-3-2-8-20-13-17/h2-8,13H,9-12,14-15H2,1H3

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)=100.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -2.53225  SlogP: 2.37962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295329  Sterimol/B1: 3.29487  Sterimol/B2: 3.33641  Sterimol/B3: 3.49082
  Sterimol/B4: 7.17217  Sterimol/L: 18.1663 
 
 Surface and Volume Properties
  Accessible surface: 611.711  Positive charged surface: 438.257  Negative charged surface: 173.453  Volume: 326.25
  Hydrophobic surface: 545.425  Hydrophilic surface: 66.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00117376
ASINEX-ZINC00317087