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


IBS-ZINC00522532

 MMsINC code: MMs01745462
Type: Neutral
Formula: C19H19N3O2
SMILES:   O1CCCC1CNc1nc(nc2c1cccc2)-c1ccccc1O
InChI:   InChI=1/C19H19N3O2/c23-17-10-4-2-8-15(17)19-21-16-9-3-1-7-14(16)18(22-19)20-12-13-6-5-11-24-13/h1-4,7-10,13,23H,5-6,11-12H2,(H,20,21,22)/t13-/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)=80.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -5.26087  SlogP: 3.5933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237386  Sterimol/B1: 2.47714  Sterimol/B2: 3.0742  Sterimol/B3: 3.3199
  Sterimol/B4: 10.7541  Sterimol/L: 15.4227 
 
 Surface and Volume Properties
  Accessible surface: 584.727  Positive charged surface: 378.034  Negative charged surface: 195.622  Volume: 312.875
  Hydrophobic surface: 499.667  Hydrophilic surface: 85.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.