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


IBS-ZINC04085179

 MMsINC code: MMs01879469
Type: Neutral
Formula: C17H31N3O4
SMILES:   OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C)C(CC)C
InChI:   InChI=1/C17H31N3O4/c1-4-10(2)14(17(23)24)20-16(22)13-7-5-12(6-8-13)9-19-15(21)11(3)18/h10-14H,4-9,18H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t10-,11-,12-,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)=56.7657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.452 g/mol  logS: -1.98479  SlogP: 0.8717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815531  Sterimol/B1: 2.50359  Sterimol/B2: 3.77611  Sterimol/B3: 5.86727
  Sterimol/B4: 7.48264  Sterimol/L: 18.6516 
 
 Surface and Volume Properties
  Accessible surface: 631.434  Positive charged surface: 450.175  Negative charged surface: 181.259  Volume: 341.5
  Hydrophobic surface: 370.584  Hydrophilic surface: 260.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.