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


NCID-ZINC05663348

 MMsINC code: MMs02484238
Type: Neutral
Formula: C18H33N3O5
SMILES:   O(C(C)(C)C)C(=O)NC1CC(NC(=O)C)CCC1NC(OC(C)(C)C)=O
InChI:   InChI=1/C18H33N3O5/c1-11(22)19-12-8-9-13(20-15(23)25-17(2,3)4)14(10-12)21-16(24)26-18(5,6)7/h12-14H,8-10H2,1-7H3,(H,19,22)(H,20,23)(H,21,24)/t12-,13+,14+/m0/s1

Download   format file 
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)=35.2285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.478 g/mol  logS: -2.98666  SlogP: 2.4616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132287  Sterimol/B1: 2.15863  Sterimol/B2: 2.54949  Sterimol/B3: 5.99871
  Sterimol/B4: 11.5837  Sterimol/L: 15.3481 
 
 Surface and Volume Properties
  Accessible surface: 682.129  Positive charged surface: 477.426  Negative charged surface: 204.703  Volume: 371.625
  Hydrophobic surface: 468.208  Hydrophilic surface: 213.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.