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


PUBCHEM-ZINC05845522

MMsINC code: MMs03413349

Type: Neutral
Formula: C22H25N3O2
SMILES:   O(CC)c1ccccc1N1CCN(CC1)C(=O)c1n(c2c(c1)cccc2)C
InChI:   InChI=1/C22H25N3O2/c1-3-27-21-11-7-6-10-19(21)24-12-14-25(15-13-24)22(26)20-16-17-8-4-5-9-18(17)23(20)2/h4-11,16H,3,12-15H2,1-2H3

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)=162.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -4.01003  SlogP: 3.8986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101868  Sterimol/B1: 2.14032  Sterimol/B2: 2.98621  Sterimol/B3: 5.45976
  Sterimol/B4: 7.63531  Sterimol/L: 17.1485 
 
 Surface and Volume Properties
  Accessible surface: 655.917  Positive charged surface: 451.115  Negative charged surface: 199.286  Volume: 363.5
  Hydrophobic surface: 585.927  Hydrophilic surface: 69.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.