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


NCID-ZINC05849640

 MMsINC code: MMs02507535
Type: Neutral
Formula: C26H28N2O4
SMILES:   O=C1C(CC(OC)=O)C(CN(C(=O)c2ccccc2)C1Cc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C26H28N2O4/c1-3-17-16-28(26(31)18-9-5-4-6-10-18)23(25(30)21(17)14-24(29)32-2)13-19-15-27-22-12-8-7-11-20(19)22/h4-12,15,17,21,23,27H,3,13-14,16H2,1-2H3/t17-,21+,23+/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)=179.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.52 g/mol  logS: -4.98981  SlogP: 4.00957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221817  Sterimol/B1: 3.14985  Sterimol/B2: 4.0314  Sterimol/B3: 5.77678
  Sterimol/B4: 9.80168  Sterimol/L: 15.3757 
 
 Surface and Volume Properties
  Accessible surface: 691.801  Positive charged surface: 454.391  Negative charged surface: 234.594  Volume: 419
  Hydrophobic surface: 575.997  Hydrophilic surface: 115.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.