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


NCID-ZINC03801145

 MMsINC code: MMs02381032
Type: Neutral
Formula: C18H14N2O2
SMILES:   O1C2=CC(=O)c3c(C2=Nc2cc(ccc12)CCN)cccc3
InChI:   InChI=1/C18H14N2O2/c19-8-7-11-5-6-16-14(9-11)20-18-13-4-2-1-3-12(13)15(21)10-17(18)22-16/h1-6,9-10H,7-8,19H2

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)=73.6122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.322 g/mol  logS: -4.87936  SlogP: 2.78117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0198258  Sterimol/B1: 2.7271  Sterimol/B2: 2.78944  Sterimol/B3: 3.25511
  Sterimol/B4: 6.84567  Sterimol/L: 15.9495 
 
 Surface and Volume Properties
  Accessible surface: 524.84  Positive charged surface: 323.077  Negative charged surface: 201.764  Volume: 276.375
  Hydrophobic surface: 401.727  Hydrophilic surface: 123.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02381033
NCID-ZINC03801145