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


CHEMBRIDGE-ZINC02811556

 MMsINC code: MMs00717197
Type: Neutral
Formula: C18H17N3O
SMILES:   O1CCN(CC1)c1nc(c2c(n1)cccc2)-c1ccccc1
InChI:   InChI=1/C18H17N3O/c1-2-6-14(7-3-1)17-15-8-4-5-9-16(15)19-18(20-17)21-10-12-22-13-11-21/h1-9H,10-13H2

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)=113.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.354 g/mol  logS: -5.35023  SlogP: 3.1334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483686  Sterimol/B1: 2.80106  Sterimol/B2: 2.94355  Sterimol/B3: 3.23303
  Sterimol/B4: 9.22306  Sterimol/L: 14.0316 
 
 Surface and Volume Properties
  Accessible surface: 533.964  Positive charged surface: 354.21  Negative charged surface: 171.63  Volume: 286.25
  Hydrophobic surface: 478.062  Hydrophilic surface: 55.902
 
 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.