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


IBS-ZINC01826518

 MMsINC code: MMs01777667
Type: Neutral
Formula: C22H31NO
SMILES:   O(C(C)C)c1ccc(cc1)C(C(C)C)CCNCc1ccccc1
InChI:   InChI=1/C22H31NO/c1-17(2)22(14-15-23-16-19-8-6-5-7-9-19)20-10-12-21(13-11-20)24-18(3)4/h5-13,17-18,22-23H,14-16H2,1-4H3/t22-/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)=74.2513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.496 g/mol  logS: -5.40698  SlogP: 5.6597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727144  Sterimol/B1: 2.44911  Sterimol/B2: 3.49321  Sterimol/B3: 4.16242
  Sterimol/B4: 10.2307  Sterimol/L: 18.1006 
 
 Surface and Volume Properties
  Accessible surface: 667.772  Positive charged surface: 451.091  Negative charged surface: 216.68  Volume: 366.5
  Hydrophobic surface: 560.552  Hydrophilic surface: 107.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01777668
IBS-ZINC01826518