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


PUBCHEM-ZINC05211520

 MMsINC code: MMs03224349
Type: Neutral
Formula: C18H23N3O3
SMILES:   O(C)c1cc(ccc1OC)-c1nn(c2CC(C\C(=N\OC)\c12)C)C
InChI:   InChI=1/C18H23N3O3/c1-11-8-13(20-24-5)17-14(9-11)21(2)19-18(17)12-6-7-15(22-3)16(10-12)23-4/h6-7,10-11H,8-9H2,1-5H3/b20-13+/t11-/m0/s1

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)=107.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -3.67903  SlogP: 3.39627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528406  Sterimol/B1: 3.19598  Sterimol/B2: 3.46435  Sterimol/B3: 5.21597
  Sterimol/B4: 7.30563  Sterimol/L: 15.5033 
 
 Surface and Volume Properties
  Accessible surface: 590.405  Positive charged surface: 491.781  Negative charged surface: 98.624  Volume: 325.625
  Hydrophobic surface: 510.975  Hydrophilic surface: 79.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.