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


ENAMINE-ZINC03407687

MMsINC code: MMs01423800

Type: Neutral
Formula: C26H22N2O2
SMILES:   O=C(NCC(=O)Nc1ccc(cc1)-c1ccccc1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C26H22N2O2/c29-25(17-22-11-6-10-21-9-4-5-12-24(21)22)27-18-26(30)28-23-15-13-20(14-16-23)19-7-2-1-3-8-19/h1-16H,17-18H2,(H,27,29)(H,28,30)

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)=130.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.474 g/mol  logS: -7.89317  SlogP: 4.80417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303138  Sterimol/B1: 3.14522  Sterimol/B2: 4.04099  Sterimol/B3: 4.0541
  Sterimol/B4: 5.12711  Sterimol/L: 22.7315 
 
 Surface and Volume Properties
  Accessible surface: 706.743  Positive charged surface: 386.525  Negative charged surface: 301.032  Volume: 389.75
  Hydrophobic surface: 619.606  Hydrophilic surface: 87.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.