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


PUBCHEM-ZINC06167836

 MMsINC code: MMs03576485
Type: Neutral
Formula: C18H21N3O4
SMILES:   O1CCCC1C\N=C(/C)\C1C(=O)N(c2ccc(cc2)C)C(=O)NC1=O
InChI:   InChI=1/C18H21N3O4/c1-11-5-7-13(8-6-11)21-17(23)15(16(22)20-18(21)24)12(2)19-10-14-4-3-9-25-14/h5-8,14-15H,3-4,9-10H2,1-2H3,(H,20,22,24)/b19-12+/t14-,15-/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)=68.4029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.60456  SlogP: 1.83392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128601  Sterimol/B1: 2.69847  Sterimol/B2: 3.55643  Sterimol/B3: 5.1581
  Sterimol/B4: 7.35737  Sterimol/L: 16.0966 
 
 Surface and Volume Properties
  Accessible surface: 600.302  Positive charged surface: 394.527  Negative charged surface: 205.775  Volume: 322.75
  Hydrophobic surface: 460.96  Hydrophilic surface: 139.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03576486
PUBCHEM-ZINC06167836