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


NCID-ZINC05119117

 MMsINC code: MMs02442645
Type: Neutral
Formula: C21H19NO3
SMILES:   O=C(C/1(C2CC(CC2)\C\1=N\O)C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H19NO3/c23-19(14-7-3-1-4-8-14)21(20(24)15-9-5-2-6-10-15)17-12-11-16(13-17)18(21)22-25/h1-10,16-17,25H,11-13H2/b22-18-/t16-,17+/m1/s1

Download   format file 
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)=167.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.387 g/mol  logS: -4.6159  SlogP: 3.9987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304652  Sterimol/B1: 2.26719  Sterimol/B2: 3.80826  Sterimol/B3: 4.25756
  Sterimol/B4: 8.02766  Sterimol/L: 12.4846 
 
 Surface and Volume Properties
  Accessible surface: 520.083  Positive charged surface: 315.08  Negative charged surface: 205.004  Volume: 316.25
  Hydrophobic surface: 438.771  Hydrophilic surface: 81.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.