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


ASINEX-ZINC04350422

 MMsINC code: MMs00326672
Type: Neutral
Formula: C16H29N3O4
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)NC(C(CC)C)C(=O)N
InChI:   InChI=1/C16H29N3O4/c1-6-10(2)12(13(17)20)18-14(21)11-8-7-9-19(11)15(22)23-16(3,4)5/h10-12H,6-9H2,1-5H3,(H2,17,20)(H,18,21)/t10-,11-,12+/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)=67.4389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.425 g/mol  logS: -2.96505  SlogP: 1.4021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754582  Sterimol/B1: 2.91066  Sterimol/B2: 3.84574  Sterimol/B3: 5.39438
  Sterimol/B4: 6.27528  Sterimol/L: 16.0864 
 
 Surface and Volume Properties
  Accessible surface: 599.024  Positive charged surface: 435.355  Negative charged surface: 163.669  Volume: 327.625
  Hydrophobic surface: 395.44  Hydrophilic surface: 203.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.