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


PUBCHEM-ZINC00754929

 MMsINC code: MMs02737671
Type: Neutral
Formula: C24H20N2O
SMILES:   O=C1NC(C(c2ccccc2)=C(N1)\C=C\c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H20N2O/c27-24-25-21(17-16-18-10-4-1-5-11-18)22(19-12-6-2-7-13-19)23(26-24)20-14-8-3-9-15-20/h1-17,23H,(H2,25,26,27)/b17-16+/t23-/m1/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)=67.2078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.437 g/mol  logS: -6.14365  SlogP: 5.2607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124459  Sterimol/B1: 3.89727  Sterimol/B2: 4.89282  Sterimol/B3: 5.82383
  Sterimol/B4: 6.71159  Sterimol/L: 16.0313 
 
 Surface and Volume Properties
  Accessible surface: 617.058  Positive charged surface: 341.619  Negative charged surface: 275.439  Volume: 357.25
  Hydrophobic surface: 530.059  Hydrophilic surface: 86.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02737672
PUBCHEM-ZINC00754929