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


PUBCHEM-ZINC01530461

 MMsINC code: MMs02813342
Type: Neutral
Formula: C21H28N2O3
SMILES:   O1CC(N=C1c1ccc(OCCCCCCCc2onc(c2)C)cc1)C
InChI:   InChI=1/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3/t17-/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)=75.4308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -4.96559  SlogP: 4.72029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015131  Sterimol/B1: 2.49792  Sterimol/B2: 4.20652  Sterimol/B3: 4.31247
  Sterimol/B4: 4.48759  Sterimol/L: 25.4158 
 
 Surface and Volume Properties
  Accessible surface: 716.976  Positive charged surface: 503.886  Negative charged surface: 213.09  Volume: 368
  Hydrophobic surface: 639.424  Hydrophilic surface: 77.552
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.