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


PUBCHEM-ZINC05007863

 MMsINC code: MMs03188892
Type: Neutral
Formula: C19H20N2O2
SMILES:   Oc1ccc(cc1)C(=O)NN=C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C19H20N2O2/c22-18-12-8-16(9-13-18)19(23)21-20-17-10-6-15(7-11-17)14-4-2-1-3-5-14/h1-5,8-9,12-13,15,22H,6-7,10-11H2,(H,21,23)/b20-17-/t15-/m0/s1

Download   format file 
Drug Similarity  |  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)=95.7052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.0407  SlogP: 3.8358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587998  Sterimol/B1: 2.35719  Sterimol/B2: 3.21357  Sterimol/B3: 4.49069
  Sterimol/B4: 6.57323  Sterimol/L: 17.8569 
 
 Surface and Volume Properties
  Accessible surface: 587.013  Positive charged surface: 342.837  Negative charged surface: 244.176  Volume: 306.875
  Hydrophobic surface: 471.937  Hydrophilic surface: 115.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.