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


PUBCHEM-ZINC04630415

 MMsINC code: MMs03143241
Type: Neutral
Formula: C22H24N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)CNCCc1ncccc1
InChI:   InChI=1/C22H24N2O2/c1-25-22-15-19(16-23-14-12-20-9-5-6-13-24-20)10-11-21(22)26-17-18-7-3-2-4-8-18/h2-11,13,15,23H,12,14,16-17H2,1H3

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)=93.5103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -3.71819  SlogP: 4.53427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432059  Sterimol/B1: 2.36898  Sterimol/B2: 3.19658  Sterimol/B3: 4.64674
  Sterimol/B4: 7.34567  Sterimol/L: 22.4829 
 
 Surface and Volume Properties
  Accessible surface: 689.513  Positive charged surface: 477.704  Negative charged surface: 211.809  Volume: 361.125
  Hydrophobic surface: 643.9  Hydrophilic surface: 45.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03143242
PUBCHEM-ZINC04630415