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


PUBCHEM-ZINC05715162

 MMsINC code: MMs03356590
Type: Neutral
Formula: C21H29NO
SMILES:   OC(CCCCN(CC)CC)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H29NO/c1-3-22(4-2)18-12-11-17-21(23,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,23H,3-4,11-12,17-18H2,1-2H3

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)=85.2561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.469 g/mol  logS: -4.08142  SlogP: 4.7461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139008  Sterimol/B1: 1.969  Sterimol/B2: 5.0504  Sterimol/B3: 5.78341
  Sterimol/B4: 6.59265  Sterimol/L: 15.746 
 
 Surface and Volume Properties
  Accessible surface: 622.775  Positive charged surface: 418.145  Negative charged surface: 204.63  Volume: 344
  Hydrophobic surface: 550.581  Hydrophilic surface: 72.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03356591
PUBCHEM-ZINC05715162