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


PUBCHEM-ZINC05996435

 MMsINC code: MMs03480453
Type: Neutral
Formula: C15H32N4O4
SMILES:   O1C(OC2C(O)C(NC)C(OC)CC2N)C(N)CCC1CNC
InChI:   InChI=1/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3/t8-,9+,10-,11+,12+,13+,14-,15+/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)=111.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.445 g/mol  logS: 0.48376  SlogP: -1.8817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164799  Sterimol/B1: 2.16267  Sterimol/B2: 2.71968  Sterimol/B3: 4.98908
  Sterimol/B4: 9.50627  Sterimol/L: 13.439 
 
 Surface and Volume Properties
  Accessible surface: 578.469  Positive charged surface: 532.828  Negative charged surface: 45.6415  Volume: 331.5
  Hydrophobic surface: 440.801  Hydrophilic surface: 137.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs03480454
PUBCHEM-ZINC05996435