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


NCID-ZINC05923551

 MMsINC code: MMs02511573
Type: Neutral
Formula: C26H30N2O4
SMILES:   O(C(=O)CC(\C=C/C)CC(=O)NCCC1c2c(N(C1)C(=O)c1ccccc1)cccc2)C
InChI:   InChI=1/C26H30N2O4/c1-3-9-19(17-25(30)32-2)16-24(29)27-15-14-21-18-28(23-13-8-7-12-22(21)23)26(31)20-10-5-4-6-11-20/h3-13,19,21H,14-18H2,1-2H3,(H,27,29)/b9-3-/t19-,21-/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)=162.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.536 g/mol  logS: -5.06367  SlogP: 4.0824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0385013  Sterimol/B1: 2.15147  Sterimol/B2: 5.39108  Sterimol/B3: 6.10954
  Sterimol/B4: 7.89582  Sterimol/L: 20.5209 
 
 Surface and Volume Properties
  Accessible surface: 753.89  Positive charged surface: 518.025  Negative charged surface: 235.865  Volume: 430.875
  Hydrophobic surface: 652.178  Hydrophilic surface: 101.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.