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


ASINEX-ZINC04354365

 MMsINC code: MMs00326814
Type: Neutral
Formula: C18H32N4O5
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)N
InChI:   InChI=1/C18H32N4O5/c1-11(2)9-12(15(24)20-10-14(19)23)21-16(25)13-7-6-8-22(13)17(26)27-18(3,4)5/h11-13H,6-10H2,1-5H3,(H2,19,23)(H,20,24)(H,21,25)/t12-,13+/m1/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)=89.1121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.477 g/mol  logS: -3.45107  SlogP: 0.5183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774428  Sterimol/B1: 2.19503  Sterimol/B2: 2.83252  Sterimol/B3: 5.04674
  Sterimol/B4: 8.52477  Sterimol/L: 17.5332 
 
 Surface and Volume Properties
  Accessible surface: 677.662  Positive charged surface: 488.646  Negative charged surface: 189.016  Volume: 375.125
  Hydrophobic surface: 414.299  Hydrophilic surface: 263.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.