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


IBS-ZINC05215500

 MMsINC code: MMs01931794
Type: Neutral
Formula: C21H27NO2
SMILES:   O(CC)c1ccc(cc1)C(O)C(CN1CCCC1)c1ccccc1
InChI:   InChI=1/C21H27NO2/c1-2-24-19-12-10-18(11-13-19)21(23)20(16-22-14-6-7-15-22)17-8-4-3-5-9-17/h3-5,8-13,20-21,23H,2,6-7,14-16H2,1H3/t20-,21+/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)=86.6707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -3.68769  SlogP: 4.0938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12512  Sterimol/B1: 3.65464  Sterimol/B2: 4.54597  Sterimol/B3: 5.20128
  Sterimol/B4: 5.86931  Sterimol/L: 16.8968 
 
 Surface and Volume Properties
  Accessible surface: 613.017  Positive charged surface: 423.935  Negative charged surface: 189.082  Volume: 345.375
  Hydrophobic surface: 548.933  Hydrophilic surface: 64.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01931795
IBS-ZINC05215500