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


PUBCHEM-ZINC05334527

 MMsINC code: MMs03242913
Type: Neutral
Formula: C18H19N3O
SMILES:   O(CC)C(n1nnc2c1cccc2)\C(=C/c1ccccc1)\C
InChI:   InChI=1/C18H19N3O/c1-3-22-18(14(2)13-15-9-5-4-6-10-15)21-17-12-8-7-11-16(17)19-20-21/h4-13,18H,3H2,1-2H3/b14-13+/t18-/m0/s1

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)=82.7346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -3.69192  SlogP: 4.1654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168052  Sterimol/B1: 2.08325  Sterimol/B2: 3.92799  Sterimol/B3: 4.07402
  Sterimol/B4: 10.0208  Sterimol/L: 13.8298 
 
 Surface and Volume Properties
  Accessible surface: 560.61  Positive charged surface: 323.51  Negative charged surface: 237.1  Volume: 300.375
  Hydrophobic surface: 485.819  Hydrophilic surface: 74.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.