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


IBS-ZINC01797245

 MMsINC code: MMs01775350
Type: Neutral
Formula: C28H26N4O4
SMILES:   O(C)c1ccc(cc1)\C=C\C(=O)NCC(=O)N\N=C\1/c2c(N(CCc3ccccc3)C/1=
O)cccc2
InChI:   InChI=1/C28H26N4O4/c1-36-22-14-11-21(12-15-22)13-16-25(33)29-19-26(34)30-31-27-23-9-5-6-10-24(23)32(28(27)35)18-17-20-7-3-2-4-8-20/h2-16H,17-19H2,1H3,(H,29,33)(H,30,34)/b16-13+,31-27+

Download   format file 
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)=163.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.54 g/mol  logS: -6.64003  SlogP: 2.93437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00534537  Sterimol/B1: 2.45326  Sterimol/B2: 2.90309  Sterimol/B3: 3.04261
  Sterimol/B4: 8.87207  Sterimol/L: 27.8037 
 
 Surface and Volume Properties
  Accessible surface: 844.948  Positive charged surface: 488.627  Negative charged surface: 356.321  Volume: 462.5
  Hydrophobic surface: 668.511  Hydrophilic surface: 176.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.