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


NANOSIN-ZINC04510991

 MMsINC code: MMs02207721
Type: Neutral
Formula: C22H21NO2
SMILES:   O1C(=N\C(=C\C=C\c2ccccc2)\C1=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C22H21NO2/c1-2-3-8-18-13-15-19(16-14-18)21-23-20(22(24)25-21)12-7-11-17-9-5-4-6-10-17/h4-7,9-16H,2-3,8H2,1H3/b11-7+,20-12-

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)=79.2333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.415 g/mol  logS: -7.89586  SlogP: 4.92987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198634  Sterimol/B1: 2.12746  Sterimol/B2: 3.69533  Sterimol/B3: 4.51879
  Sterimol/B4: 8.6453  Sterimol/L: 20.2511 
 
 Surface and Volume Properties
  Accessible surface: 658.784  Positive charged surface: 375.487  Negative charged surface: 283.297  Volume: 345.125
  Hydrophobic surface: 552.143  Hydrophilic surface: 106.641
 
 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.