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


PUBCHEM-ZINC01100268

 MMsINC code: MMs02770082
Type: Neutral
Formula: C21H23N3O2
SMILES:   O(CC)c1cc(ccc1OC)\C=N\c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C21H23N3O2/c1-5-26-20-13-17(11-12-19(20)25-4)14-22-21-15(2)23-24(16(21)3)18-9-7-6-8-10-18/h6-14H,5H2,1-4H3/b22-14+

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)=110.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.51828  SlogP: 4.64704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934145  Sterimol/B1: 2.44232  Sterimol/B2: 4.513  Sterimol/B3: 4.76158
  Sterimol/B4: 8.21406  Sterimol/L: 18.6138 
 
 Surface and Volume Properties
  Accessible surface: 666.108  Positive charged surface: 447.383  Negative charged surface: 218.725  Volume: 358
  Hydrophobic surface: 605.879  Hydrophilic surface: 60.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.