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


NCID-ZINC01561995

 MMsINC code: MMs02224077
Type: Neutral
Formula: C21H17NO2
SMILES:   O1[N+]([O-])=C(C(C1c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H17NO2/c23-22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(24-22)18-14-8-3-9-15-18/h1-15,19,21H/t19-,21+/m0/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)=101.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.372 g/mol  logS: -5.8713  SlogP: 4.5518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236669  Sterimol/B1: 2.25481  Sterimol/B2: 4.30095  Sterimol/B3: 4.49068
  Sterimol/B4: 9.69244  Sterimol/L: 12.6061 
 
 Surface and Volume Properties
  Accessible surface: 553.704  Positive charged surface: 273.622  Negative charged surface: 280.082  Volume: 312
  Hydrophobic surface: 508.99  Hydrophilic surface: 44.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.