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


ASINEX-ZINC02873243

 MMsINC code: MMs00279951
Type: Neutral
Formula: C21H21NO2
SMILES:   OC(=O)c1ccc(cc1)C1Nc2c(C3C1CC=C3)c(cc(c2)C)C
InChI:   InChI=1/C21H21NO2/c1-12-10-13(2)19-16-4-3-5-17(16)20(22-18(19)11-12)14-6-8-15(9-7-14)21(23)24/h3-4,6-11,16-17,20,22H,5H2,1-2H3,(H,23,24)/t16-,17+,20+/m0/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)=114.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -4.53782  SlogP: 4.92364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218547  Sterimol/B1: 2.39755  Sterimol/B2: 3.93041  Sterimol/B3: 4.68687
  Sterimol/B4: 7.42252  Sterimol/L: 14.8121 
 
 Surface and Volume Properties
  Accessible surface: 538.254  Positive charged surface: 344.589  Negative charged surface: 193.665  Volume: 314.625
  Hydrophobic surface: 404.692  Hydrophilic surface: 133.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00279952
ASINEX-ZINC02873243