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


NANOSIN-ZINC04589961

 MMsINC code: MMs02208152
Type: Neutral
Formula: C22H19NO2
SMILES:   O1C(=O)/C(/N=C1\C=C\c1ccc(cc1)C)=C\C(=C/c1ccccc1)\C
InChI:   InChI=1/C22H19NO2/c1-16-8-10-18(11-9-16)12-13-21-23-20(22(24)25-21)15-17(2)14-19-6-4-3-5-7-19/h3-15H,1-2H3/b13-12+,17-14+,20-15-

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)=106.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.399 g/mol  logS: -7.18642  SlogP: 4.95092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104712  Sterimol/B1: 2.56012  Sterimol/B2: 2.93495  Sterimol/B3: 3.03646
  Sterimol/B4: 8.55556  Sterimol/L: 19.8115 
 
 Surface and Volume Properties
  Accessible surface: 622.282  Positive charged surface: 335.621  Negative charged surface: 286.661  Volume: 336.625
  Hydrophobic surface: 544.392  Hydrophilic surface: 77.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.