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


PUBCHEM-ZINC05222674

 MMsINC code: MMs03225122
Type: Neutral
Formula: C15H23N3O5
SMILES:   O1C(CO)C(NC(=O)C(C)(C)C)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C15H23N3O5/c1-8-6-18(14(22)17-12(8)20)11-5-9(10(7-19)23-11)16-13(21)15(2,3)4/h6,9-11,19H,5,7H2,1-4H3,(H,16,21)(H,17,20,22)/t9-,10-,11+/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)=43.1399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.365 g/mol  logS: -1.28069  SlogP: 0.0802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794113  Sterimol/B1: 2.93478  Sterimol/B2: 4.21538  Sterimol/B3: 4.65141
  Sterimol/B4: 6.18596  Sterimol/L: 15.426 
 
 Surface and Volume Properties
  Accessible surface: 555.439  Positive charged surface: 362.885  Negative charged surface: 192.554  Volume: 300.25
  Hydrophobic surface: 305.901  Hydrophilic surface: 249.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.