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


AURORAFEINCHEMIE-ZINC06667023

 MMsINC code: MMs00479471
Type: Ionized
Formula: C15H20N3O4-
SMILES:   O(C(C)(C)C)C(=O)N1CCN(CC1)c1ncccc1C(=O)[O-]
InChI:   InChI=1/C15H21N3O4/c1-15(2,3)22-14(21)18-9-7-17(8-10-18)12-11(13(19)20)5-4-6-16-12/h4-6H,7-10H2,1-3H3,(H,19,20)/p-1

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)=55.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -1.86913  SlogP: 0.5022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604373  Sterimol/B1: 2.00649  Sterimol/B2: 4.37248  Sterimol/B3: 4.83904
  Sterimol/B4: 4.88092  Sterimol/L: 16.04 
 
 Surface and Volume Properties
  Accessible surface: 537.4  Positive charged surface: 373.073  Negative charged surface: 164.327  Volume: 290.5
  Hydrophobic surface: 379.639  Hydrophilic surface: 157.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00479470
AURORAFEINCHEMIE-ZINC06667023