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


IBS-ZINC05485001

 MMsINC code: MMs01952832
Type: Neutral
Formula: C26H22N2O2
SMILES:   OC1(c2c(N(C\C=C\c3ccccc3)C1=O)cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C26H22N2O2/c1-18-24(20-13-5-7-15-22(20)27-18)26(30)21-14-6-8-16-23(21)28(25(26)29)17-9-12-19-10-3-2-4-11-19/h2-16,27,30H,17H2,1H3/b12-9+/t26-/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)=112.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.474 g/mol  logS: -6.04575  SlogP: 5.08372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123057  Sterimol/B1: 2.44966  Sterimol/B2: 2.54554  Sterimol/B3: 5.56885
  Sterimol/B4: 9.5072  Sterimol/L: 17.9767 
 
 Surface and Volume Properties
  Accessible surface: 656.481  Positive charged surface: 381.575  Negative charged surface: 272.911  Volume: 391.75
  Hydrophobic surface: 562.62  Hydrophilic surface: 93.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.