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


IFLAB-ZINC02716543

 MMsINC code: MMs02000982
Type: Neutral
Formula: C26H26N2O3
SMILES:   O(CC(=O)Nc1cc(ccc1)C)c1c2c(ccc1)C(=O)N(CC2)Cc1cc(ccc1)C
InChI:   InChI=1/C26H26N2O3/c1-18-6-3-8-20(14-18)16-28-13-12-22-23(26(28)30)10-5-11-24(22)31-17-25(29)27-21-9-4-7-19(2)15-21/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,27,29)

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)=114.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -6.37144  SlogP: 4.78581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481816  Sterimol/B1: 2.03183  Sterimol/B2: 2.80836  Sterimol/B3: 5.04944
  Sterimol/B4: 9.93903  Sterimol/L: 21.0728 
 
 Surface and Volume Properties
  Accessible surface: 732.616  Positive charged surface: 466.574  Negative charged surface: 266.041  Volume: 413.875
  Hydrophobic surface: 653.566  Hydrophilic surface: 79.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.