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


PUBCHEM-ZINC03688123

 MMsINC code: MMs03042514
Type: Neutral
Formula: C21H23N3O2
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]c2c(cc(cc2)C#N)c1CCCCN
InChI:   InChI=1/C21H23N3O2/c1-25-19-9-7-15(12-20(19)26-2)21-16(5-3-4-10-22)17-11-14(13-23)6-8-18(17)24-21/h6-9,11-12,24H,3-5,10,22H2,1-2H3

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)=80.5651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.65158  SlogP: 4.00515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166852  Sterimol/B1: 2.43034  Sterimol/B2: 5.6752  Sterimol/B3: 6.33874
  Sterimol/B4: 7.54964  Sterimol/L: 17.6425 
 
 Surface and Volume Properties
  Accessible surface: 656.003  Positive charged surface: 472.855  Negative charged surface: 178.578  Volume: 353.125
  Hydrophobic surface: 469.432  Hydrophilic surface: 186.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03042515
PUBCHEM-ZINC03688123