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


AURORAFEINCHEMIE-ZINC04084191

 MMsINC code: MMs00467716
Type: Neutral
Formula: C17H29N3O4
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C1NCCC1)C(CC)C
InChI:   InChI=1/C17H29N3O4/c1-3-11(2)14(17(23)24)19-15(21)12-6-9-20(10-7-12)16(22)13-5-4-8-18-13/h11-14,18H,3-10H2,1-2H3,(H,19,21)(H,23,24)/t11-,13+,14+/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)=65.4144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.436 g/mol  logS: -1.69968  SlogP: 0.5925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644273  Sterimol/B1: 2.27497  Sterimol/B2: 2.93864  Sterimol/B3: 3.93421
  Sterimol/B4: 8.2532  Sterimol/L: 16.4537 
 
 Surface and Volume Properties
  Accessible surface: 612.23  Positive charged surface: 445.736  Negative charged surface: 166.494  Volume: 335.625
  Hydrophobic surface: 409.92  Hydrophilic surface: 202.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.