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


ASINEX-ZINC04546250

 MMsINC code: MMs00351347
Type: Neutral
Formula: C19H23N3O
SMILES:   O=C(NCc1ccccc1)c1cccnc1NC1CCCCC1
InChI:   InChI=1/C19H23N3O/c23-19(21-14-15-8-3-1-4-9-15)17-12-7-13-20-18(17)22-16-10-5-2-6-11-16/h1,3-4,7-9,12-13,16H,2,5-6,10-11,14H2,(H,20,22)(H,21,23)

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)=48.5483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.413 g/mol  logS: -3.61963  SlogP: 4.0226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612134  Sterimol/B1: 3.24862  Sterimol/B2: 3.56847  Sterimol/B3: 3.94695
  Sterimol/B4: 6.51036  Sterimol/L: 18.1449 
 
 Surface and Volume Properties
  Accessible surface: 603.516  Positive charged surface: 417.873  Negative charged surface: 185.643  Volume: 318.75
  Hydrophobic surface: 552.983  Hydrophilic surface: 50.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.