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


PUBCHEM-ZINC05049366

 MMsINC code: MMs03193395
Type: Neutral
Formula: C22H24N2O2
SMILES:   OC(C(N1CCCCC1)c1ccccc1)C(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H24N2O2/c25-21(18-15-23-19-12-6-5-11-17(18)19)22(26)20(16-9-3-1-4-10-16)24-13-7-2-8-14-24/h1,3-6,9-12,15,20,22-23,26H,2,7-8,13-14H2/t20-,22-/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)=93.2989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -4.19709  SlogP: 4.0342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992545  Sterimol/B1: 2.55217  Sterimol/B2: 2.86274  Sterimol/B3: 4.8075
  Sterimol/B4: 9.06892  Sterimol/L: 16.0407 
 
 Surface and Volume Properties
  Accessible surface: 581.422  Positive charged surface: 368.659  Negative charged surface: 209.133  Volume: 349.5
  Hydrophobic surface: 490.737  Hydrophilic surface: 90.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03193396
PUBCHEM-ZINC05049366