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


IBS-ZINC02087797

 MMsINC code: MMs01782000
Type: Neutral
Formula: C26H37NO2
SMILES:   O(C(C)C)c1ccc(cc1)C(CCNCc1ccc(OC)cc1)C1CCCCC1
InChI:   InChI=1/C26H37NO2/c1-20(2)29-25-15-11-23(12-16-25)26(22-7-5-4-6-8-22)17-18-27-19-21-9-13-24(28-3)14-10-21/h9-16,20,22,26-27H,4-8,17-19H2,1-3H3/t26-/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)=89.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.587 g/mol  logS: -6.90098  SlogP: 6.5926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792985  Sterimol/B1: 2.06127  Sterimol/B2: 3.89793  Sterimol/B3: 4.40893
  Sterimol/B4: 13.097  Sterimol/L: 18.6791 
 
 Surface and Volume Properties
  Accessible surface: 761.846  Positive charged surface: 566.317  Negative charged surface: 195.529  Volume: 431.125
  Hydrophobic surface: 682.649  Hydrophilic surface: 79.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01782001
IBS-ZINC02087797