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


MAYBRIDGE-ZINC01033621

 MMsINC code: MMs02150384
Type: Neutral
Formula: C19H23N3O4
SMILES:   o1nc(-c2ccccc2)c(NC(=O)N2CCC(CC2)C(OCC)=O)c1C
InChI:   InChI=1/C19H23N3O4/c1-3-25-18(23)15-9-11-22(12-10-15)19(24)20-16-13(2)26-21-17(16)14-7-5-4-6-8-14/h4-8,15H,3,9-12H2,1-2H3,(H,20,24)

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)=71.1427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -3.72136  SlogP: 3.45702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744497  Sterimol/B1: 2.21149  Sterimol/B2: 3.69971  Sterimol/B3: 5.44669
  Sterimol/B4: 8.01948  Sterimol/L: 17.5488 
 
 Surface and Volume Properties
  Accessible surface: 636.291  Positive charged surface: 415.053  Negative charged surface: 221.238  Volume: 340.625
  Hydrophobic surface: 532.265  Hydrophilic surface: 104.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.