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


ASINEX-ZINC03056177

 MMsINC code: MMs00284291
Type: Neutral
Formula: C21H20FN3O4
SMILES:   Fc1ccccc1\C=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)\C(=O)N1CCCCC1
InChI:   InChI=1/C21H20FN3O4/c22-18-7-3-2-6-16(18)14-19(21(27)24-12-4-1-5-13-24)23-20(26)15-8-10-17(11-9-15)25(28)29/h2-3,6-11,14H,1,4-5,12-13H2,(H,23,26)/b19-14-

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)=116.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.406 g/mol  logS: -5.77622  SlogP: 3.5173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897721  Sterimol/B1: 3.42234  Sterimol/B2: 3.57997  Sterimol/B3: 4.78299
  Sterimol/B4: 9.54196  Sterimol/L: 16.169 
 
 Surface and Volume Properties
  Accessible surface: 626.361  Positive charged surface: 336.732  Negative charged surface: 289.629  Volume: 356
  Hydrophobic surface: 500.422  Hydrophilic surface: 125.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.