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


PUBCHEM-ZINC03633816

 MMsINC code: MMs03028578
Type: Neutral
Formula: C21H29NO2
SMILES:   O(CCN(CC)CC)c1ccc(cc1)C(Cc1ccc(O)cc1)C
InChI:   InChI=1/C21H29NO2/c1-4-22(5-2)14-15-24-21-12-8-19(9-13-21)17(3)16-18-6-10-20(23)11-7-18/h6-13,17,23H,4-5,14-16H2,1-3H3/t17-/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)=92.6862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -4.63214  SlogP: 4.45897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357715  Sterimol/B1: 2.3694  Sterimol/B2: 3.56261  Sterimol/B3: 3.94926
  Sterimol/B4: 6.07958  Sterimol/L: 20.6129 
 
 Surface and Volume Properties
  Accessible surface: 645.797  Positive charged surface: 444.572  Negative charged surface: 201.224  Volume: 355.25
  Hydrophobic surface: 530.637  Hydrophilic surface: 115.16
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03028579
PUBCHEM-ZINC03633816