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


AURORAFEINCHEMIE-ZINC04172114

 MMsINC code: MMs00468866
Type: Neutral
Formula: C21H21NO2
SMILES:   OC(=O)c1ccc(cc1)C1Nc2c(C3C1CC=C3)c(ccc2C)C
InChI:   InChI=1/C21H21NO2/c1-12-6-7-13(2)19-18(12)16-4-3-5-17(16)20(22-19)14-8-10-15(11-9-14)21(23)24/h3-4,6-11,16-17,20,22H,5H2,1-2H3,(H,23,24)/t16-,17+,20+/m1/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)=140.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -4.22437  SlogP: 4.92364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118224  Sterimol/B1: 3.19667  Sterimol/B2: 3.37554  Sterimol/B3: 4.88235
  Sterimol/B4: 7.14745  Sterimol/L: 15.8795 
 
 Surface and Volume Properties
  Accessible surface: 552.699  Positive charged surface: 336.846  Negative charged surface: 215.853  Volume: 317.625
  Hydrophobic surface: 419.673  Hydrophilic surface: 133.026
 
 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


MMs00468867
AURORAFEINCHEMIE-ZINC04172114