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


NANOSIN-ZINC01505768

 MMsINC code: MMs02194979
Type: Neutral
Formula: C21H23N3O3
SMILES:   O(CC)c1cc(ccc1O)\C=N\NC(=O)CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H23N3O3/c1-2-27-20-12-15(10-11-19(20)25)13-23-24-21(26)9-5-6-16-14-22-18-8-4-3-7-17(16)18/h3-4,7-8,10-14,22,25H,2,5-6,9H2,1H3,(H,24,26)/b23-13+

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)=90.0188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -3.98885  SlogP: 3.74517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355932  Sterimol/B1: 2.82935  Sterimol/B2: 3.85936  Sterimol/B3: 4.8203
  Sterimol/B4: 6.22585  Sterimol/L: 22.0721 
 
 Surface and Volume Properties
  Accessible surface: 698.339  Positive charged surface: 459.334  Negative charged surface: 234.911  Volume: 363.375
  Hydrophobic surface: 492.011  Hydrophilic surface: 206.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.