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


IBS-ZINC05051361

 MMsINC code: MMs01918570
Type: Neutral
Formula: C22H26N2O
SMILES:   OC(Cc1ccccc1)CNC1CCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C22H26N2O/c1-15-10-11-20-19(12-15)18-8-5-9-21(22(18)24-20)23-14-17(25)13-16-6-3-2-4-7-16/h2-4,6-7,10-12,17,21,23-25H,5,8-9,13-14H2,1H3/t17-,21+/m0/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)=63.1853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -4.25636  SlogP: 4.14236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423414  Sterimol/B1: 3.21655  Sterimol/B2: 3.49875  Sterimol/B3: 4.115
  Sterimol/B4: 7.19421  Sterimol/L: 19.298 
 
 Surface and Volume Properties
  Accessible surface: 639.546  Positive charged surface: 419.238  Negative charged surface: 214.68  Volume: 348.75
  Hydrophobic surface: 572.459  Hydrophilic surface: 67.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01918571
IBS-ZINC05051361