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


NIH-ZINC04040736

 MMsINC code: MMs02528677
Type: Tautomer
Formula: C26H28N2O5
SMILES:   O1CCN(CC1)CCN1C(\C(=C(\O)/c2ccccc2)\C(=O)C1=O)c1cc(OCC=C)ccc
1
InChI:   InChI=1/C26H28N2O5/c1-2-15-33-21-10-6-9-20(18-21)23-22(24(29)19-7-4-3-5-8-19)25(30)26(31)28(23)12-11-27-13-16-32-17-14-27/h2-10,18,23,29H,1,11-17H2/b24-22+/t23-/m0/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)=133.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.519 g/mol  logS: -4.59858  SlogP: 3.1008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114298  Sterimol/B1: 2.27594  Sterimol/B2: 3.30858  Sterimol/B3: 5.74132
  Sterimol/B4: 12.84  Sterimol/L: 17.6445 
 
 Surface and Volume Properties
  Accessible surface: 756.028  Positive charged surface: 507.822  Negative charged surface: 248.206  Volume: 437.75
  Hydrophobic surface: 580.72  Hydrophilic surface: 175.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02528675
NIH-ZINC04040736