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


ANALYTICONDISCOVERY-ZINC04237288

 MMsINC code: MMs00033184
Type: Neutral
Formula: C26H28N2O2
SMILES:   O1CCC(N2CC3CC(C2)CN2C3=CC=C(c3cc4c(cc3)cccc4)C2=O)CC1
InChI:   InChI=1/C26H28N2O2/c29-26-24(21-6-5-19-3-1-2-4-20(19)14-21)7-8-25-22-13-18(16-28(25)26)15-27(17-22)23-9-11-30-12-10-23/h1-8,14,18,22-23H,9-13,15-17H2/t18-,22+/m0/s1

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)=110.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -5.46369  SlogP: 4.08  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079385  Sterimol/B1: 3.67184  Sterimol/B2: 4.4592  Sterimol/B3: 4.6336
  Sterimol/B4: 6.55358  Sterimol/L: 18.655 
 
 Surface and Volume Properties
  Accessible surface: 656.461  Positive charged surface: 453.557  Negative charged surface: 191.832  Volume: 395.5
  Hydrophobic surface: 617.515  Hydrophilic surface: 38.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00033185
ANALYTICONDISCOVERY-ZINC04237288