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


OAKWOOD-ZINC02599604

 MMsINC code: MMs02547332
Type: Neutral
Formula: C23H18N2O2
SMILES:   OC(=O)\C=C\c1n2c(nc1-c1ccc(cc1)-c1ccccc1)C(=CC=C2)C
InChI:   InChI=1/C23H18N2O2/c1-16-6-5-15-25-20(13-14-21(26)27)22(24-23(16)25)19-11-9-18(10-12-19)17-7-3-2-4-8-17/h2-15H,1H3,(H,26,27)/b14-13+

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)=100.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.409 g/mol  logS: -6.08237  SlogP: 5.2025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034079  Sterimol/B1: 1.969  Sterimol/B2: 2.80777  Sterimol/B3: 3.53396
  Sterimol/B4: 9.57469  Sterimol/L: 17.9806 
 
 Surface and Volume Properties
  Accessible surface: 626.678  Positive charged surface: 324.88  Negative charged surface: 290.148  Volume: 348.5
  Hydrophobic surface: 525.343  Hydrophilic surface: 101.335
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02547333
OAKWOOD-ZINC02599604