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


ASINEX-ZINC00915012

 MMsINC code: MMs00217873
Type: Neutral
Formula: C19H19N3O4
SMILES:   O=C1Nc2c(NC1CC(=O)Nc1ccc(cc1)C(OCC)=O)cccc2
InChI:   InChI=1/C19H19N3O4/c1-2-26-19(25)12-7-9-13(10-8-12)20-17(23)11-16-18(24)22-15-6-4-3-5-14(15)21-16/h3-10,16,21H,2,11H2,1H3,(H,20,23)(H,22,24)/t16-/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)=101.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -4.11956  SlogP: 2.6247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434239  Sterimol/B1: 3.35242  Sterimol/B2: 3.7357  Sterimol/B3: 4.03327
  Sterimol/B4: 6.34143  Sterimol/L: 19.4209 
 
 Surface and Volume Properties
  Accessible surface: 628.1  Positive charged surface: 395.398  Negative charged surface: 232.701  Volume: 327.875
  Hydrophobic surface: 448.414  Hydrophilic surface: 179.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.