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


IBS-ZINC05164883

 MMsINC code: MMs01927221
Type: Neutral
Formula: C22H27N3O
SMILES:   OC(CN1CCN(CC1)Cc1ccccc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C22H27N3O/c1-17-22(19-9-5-6-10-20(19)23-17)21(26)16-25-13-11-24(12-14-25)15-18-7-3-2-4-8-18/h2-10,21,23,26H,11-16H2,1H3/t21-/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)=107.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -3.47171  SlogP: 3.68942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048635  Sterimol/B1: 2.22259  Sterimol/B2: 3.57431  Sterimol/B3: 3.86613
  Sterimol/B4: 7.76959  Sterimol/L: 18.5625 
 
 Surface and Volume Properties
  Accessible surface: 634.728  Positive charged surface: 422.032  Negative charged surface: 208.717  Volume: 360.375
  Hydrophobic surface: 564.594  Hydrophilic surface: 70.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01927222
IBS-ZINC05164883