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


NCID-ZINC01612137

 MMsINC code: MMs02262588
Type: Neutral
Formula: C28H29NO2
SMILES:   O1c2c(C=C(C1c1cc(OCCN3CCCCC3)ccc1)c1ccccc1)cccc2
InChI:   InChI=1/C28H29NO2/c1-3-10-22(11-4-1)26-21-23-12-5-6-15-27(23)31-28(26)24-13-9-14-25(20-24)30-19-18-29-16-7-2-8-17-29/h1,3-6,9-15,20-21,28H,2,7-8,16-19H2/t28-/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)=129.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.545 g/mol  logS: -6.31129  SlogP: 6.3211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091674  Sterimol/B1: 2.36399  Sterimol/B2: 3.64008  Sterimol/B3: 4.35867
  Sterimol/B4: 9.86923  Sterimol/L: 17.1714 
 
 Surface and Volume Properties
  Accessible surface: 718.198  Positive charged surface: 483.319  Negative charged surface: 234.879  Volume: 423.25
  Hydrophobic surface: 700.442  Hydrophilic surface: 17.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02262589
NCID-ZINC01612137