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


PUBCHEM-ZINC04651957

 MMsINC code: MMs03146786
Type: Ionized
Formula: C21H22NO2-
SMILES:   O=C([O-])c1cc(nc2c1cc(cc2)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H23NO2/c1-12-2-3-18-16(4-12)17(20(23)24)8-19(22-18)21-9-13-5-14(10-21)7-15(6-13)11-21/h2-4,8,13-15H,5-7,9-11H2,1H3,(H,23,24)/p-1/t13-,14+,15-,21-

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)=75.8291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.412 g/mol  logS: -6.38109  SlogP: 3.37452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766571  Sterimol/B1: 3.59918  Sterimol/B2: 3.71958  Sterimol/B3: 3.74766
  Sterimol/B4: 6.33668  Sterimol/L: 15.2614 
 
 Surface and Volume Properties
  Accessible surface: 548.246  Positive charged surface: 357.618  Negative charged surface: 185.615  Volume: 316.625
  Hydrophobic surface: 458.17  Hydrophilic surface: 90.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs03146785
PUBCHEM-ZINC04651957