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


PUBCHEM-ZINC03757446

 MMsINC code: MMs03072014
Type: Neutral
Formula: C22H23NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)CCCC)-c1cc(ccc1C)C
InChI:   InChI=1/C22H23NO2/c1-4-5-6-16-9-10-20-18(12-16)19(22(24)25)13-21(23-20)17-11-14(2)7-8-15(17)3/h7-13H,4-6H2,1-3H3,(H,24,25)

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)=81.3671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -7.30542  SlogP: 5.55941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049679  Sterimol/B1: 2.34092  Sterimol/B2: 4.23568  Sterimol/B3: 4.70011
  Sterimol/B4: 6.44229  Sterimol/L: 19.0123 
 
 Surface and Volume Properties
  Accessible surface: 635.516  Positive charged surface: 396.597  Negative charged surface: 229.398  Volume: 344.375
  Hydrophobic surface: 508.416  Hydrophilic surface: 127.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03072015
PUBCHEM-ZINC03757446