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


CHEMBRIDGE-ZINC04819396

 MMsINC code: MMs00791424
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(CC(O)CN1CCN(CC1)c1ccc(OC)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H28N2O3/c1-28-23-10-7-21(8-11-23)26-14-12-25(13-15-26)17-22(27)18-29-24-9-6-19-4-2-3-5-20(19)16-24/h2-11,16,22,27H,12-15,17-18H2,1H3/t22-/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)=189.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.92946  SlogP: 3.4103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220287  Sterimol/B1: 2.52515  Sterimol/B2: 3.78721  Sterimol/B3: 4.53547
  Sterimol/B4: 4.86433  Sterimol/L: 24.6898 
 
 Surface and Volume Properties
  Accessible surface: 711.296  Positive charged surface: 490.616  Negative charged surface: 210.713  Volume: 392.75
  Hydrophobic surface: 639.024  Hydrophilic surface: 72.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00791425
CHEMBRIDGE-ZINC04819396