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


PUBCHEM-ZINC06886204

 MMsINC code: MMs03890601
Type: Neutral
Formula: C21H26N2O3
SMILES:   OCC(NC(=O)Cc1cc2c(cc1)cccc2)C(=O)N1CCCCCC1
InChI:   InChI=1/C21H26N2O3/c24-15-19(21(26)23-11-5-1-2-6-12-23)22-20(25)14-16-9-10-17-7-3-4-8-18(17)13-16/h3-4,7-10,13,19,24H,1-2,5-6,11-12,14-15H2,(H,22,25)/t19-/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)=107.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -4.29032  SlogP: 2.26197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675877  Sterimol/B1: 3.30594  Sterimol/B2: 3.58841  Sterimol/B3: 5.06098
  Sterimol/B4: 5.30638  Sterimol/L: 18.9585 
 
 Surface and Volume Properties
  Accessible surface: 622.65  Positive charged surface: 418.938  Negative charged surface: 193.355  Volume: 354.375
  Hydrophobic surface: 525.303  Hydrophilic surface: 97.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.