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


IBS-ZINC02126838

 MMsINC code: MMs01791678
Type: Ionized
Formula: C19H24N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(C)C)C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C19H25N3O4/c1-11(2)9-15(19(25)26)21-17(23)16(12(3)4)22-10-20-14-8-6-5-7-13(14)18(22)24/h5-8,10-12,15-16H,9H2,1-4H3,(H,21,23)(H,25,26)/p-1/t15-,16-/m0/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)=55.8781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.418 g/mol  logS: -4.70077  SlogP: 1.1076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171639  Sterimol/B1: 2.08476  Sterimol/B2: 3.78607  Sterimol/B3: 4.10979
  Sterimol/B4: 10.1879  Sterimol/L: 15.0472 
 
 Surface and Volume Properties
  Accessible surface: 606.572  Positive charged surface: 358.877  Negative charged surface: 247.695  Volume: 348.125
  Hydrophobic surface: 395.728  Hydrophilic surface: 210.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs01791677
IBS-ZINC02126838