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


IBS-ZINC02107046

 MMsINC code: MMs01786600
Type: Neutral
Formula: C19H23N3O4
SMILES:   O1CCN(CC1)CC(=O)N1Cc2[nH]c3c(c2CC1C(OC)=O)cccc3
InChI:   InChI=1/C19H23N3O4/c1-25-19(24)17-10-14-13-4-2-3-5-15(13)20-16(14)11-22(17)18(23)12-21-6-8-26-9-7-21/h2-5,17,20H,6-12H2,1H3/t17-/m1/s1

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)=131.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -2.64925  SlogP: 1.19277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063693  Sterimol/B1: 2.13144  Sterimol/B2: 3.77114  Sterimol/B3: 3.80065
  Sterimol/B4: 9.24531  Sterimol/L: 16.6824 
 
 Surface and Volume Properties
  Accessible surface: 602.314  Positive charged surface: 461.092  Negative charged surface: 135.801  Volume: 333.25
  Hydrophobic surface: 513.646  Hydrophilic surface: 88.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01786601
IBS-ZINC02107046