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


PUBCHEM-ZINC01468192

 MMsINC code: MMs02810345
Type: Neutral
Formula: C15H16N2O2
SMILES:   Oc1ccccc1\C=C\1/N2C(=NC/1=O)CCCCC2
InChI:   InChI=1/C15H16N2O2/c18-13-7-4-3-6-11(13)10-12-15(19)16-14-8-2-1-5-9-17(12)14/h3-4,6-7,10,18H,1-2,5,8-9H2/b12-10-

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)=102.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -2.90143  SlogP: 2.5478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146931  Sterimol/B1: 2.1537  Sterimol/B2: 2.57641  Sterimol/B3: 4.70444
  Sterimol/B4: 7.50764  Sterimol/L: 11.9374 
 
 Surface and Volume Properties
  Accessible surface: 450.146  Positive charged surface: 281.906  Negative charged surface: 168.241  Volume: 245.5
  Hydrophobic surface: 327.241  Hydrophilic surface: 122.905
 
 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: no related molecules available.