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


SIAL-ZINC04285032

 MMsINC code: MMs03915986
Type: Tautomer
Formula: C24H21NO3
SMILES:   Oc1ccc(cc1)CC\N=C/C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChI:   InChI=1/C24H21NO3/c26-21-13-11-18(12-14-21)15-16-25-17-22(23(27)19-7-3-1-4-8-19)24(28)20-9-5-2-6-10-20/h1-14,17,22,26H,15-16H2/b25-17-

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)=110.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.436 g/mol  logS: -5.14026  SlogP: 4.38747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232385  Sterimol/B1: 2.79171  Sterimol/B2: 2.98727  Sterimol/B3: 6.3935
  Sterimol/B4: 9.97345  Sterimol/L: 15.644 
 
 Surface and Volume Properties
  Accessible surface: 642.774  Positive charged surface: 344.941  Negative charged surface: 297.833  Volume: 370.75
  Hydrophobic surface: 519.475  Hydrophilic surface: 123.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs03915985
SIAL-ZINC04285032