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


PUBCHEM-ZINC03757448

 MMsINC code: MMs03072018
Type: Neutral
Formula: C22H23NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)CCCC)-c1ccc(cc1)CC
InChI:   InChI=1/C22H23NO2/c1-3-5-6-16-9-12-20-18(13-16)19(22(24)25)14-21(23-20)17-10-7-15(4-2)8-11-17/h7-14H,3-6H2,1-2H3,(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)=78.0468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -7.34672  SlogP: 5.50494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268506  Sterimol/B1: 2.08449  Sterimol/B2: 4.02785  Sterimol/B3: 4.55104
  Sterimol/B4: 6.65941  Sterimol/L: 20.7399 
 
 Surface and Volume Properties
  Accessible surface: 637.065  Positive charged surface: 393.187  Negative charged surface: 233.521  Volume: 342.75
  Hydrophobic surface: 480.873  Hydrophilic surface: 156.192
 
 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


MMs03072019
PUBCHEM-ZINC03757448