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


CHEMBRIDGE-ZINC00280768

 MMsINC code: MMs00600673
Type: Neutral
Formula: C19H19N3O
SMILES:   O1CCN(CC1)c1nc(c2cc(ccc2n1)C)-c1ccccc1
InChI:   InChI=1/C19H19N3O/c1-14-7-8-17-16(13-14)18(15-5-3-2-4-6-15)21-19(20-17)22-9-11-23-12-10-22/h2-8,13H,9-12H2,1H3

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)=116.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.381 g/mol  logS: -5.82415  SlogP: 3.44182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553644  Sterimol/B1: 3.13548  Sterimol/B2: 3.19332  Sterimol/B3: 3.20312
  Sterimol/B4: 8.95505  Sterimol/L: 13.6288 
 
 Surface and Volume Properties
  Accessible surface: 561.835  Positive charged surface: 386.6  Negative charged surface: 168.277  Volume: 303.5
  Hydrophobic surface: 510.67  Hydrophilic surface: 51.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.