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


BACHEM-ZINC02012356

 MMsINC code: MMs00482657
Type: Neutral
Formula: C15H28N4O5
SMILES:   OC(C(NC(=O)C1N(CCC1)C(=O)C(N)CCCCN)C(O)=O)C
InChI:   InChI=1/C15H28N4O5/c1-9(20)12(15(23)24)18-13(21)11-6-4-8-19(11)14(22)10(17)5-2-3-7-16/h9-12,20H,2-8,16-17H2,1H3,(H,18,21)(H,23,24)/t9-,10+,11-,12+/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)=85.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.412 g/mol  logS: -0.49061  SlogP: -1.6161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642134  Sterimol/B1: 2.43996  Sterimol/B2: 4.36121  Sterimol/B3: 5.23934
  Sterimol/B4: 6.10771  Sterimol/L: 19.0199 
 
 Surface and Volume Properties
  Accessible surface: 610.637  Positive charged surface: 446.591  Negative charged surface: 164.045  Volume: 326.875
  Hydrophobic surface: 310.198  Hydrophilic surface: 300.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00482658
BACHEM-ZINC02012356