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


PUBCHEM-ZINC05501682

 MMsINC code: MMs03289038
Type: Neutral
Formula: C15H26N4O2
SMILES:   OC1c2ncn(c2NC=NC1)C(C(O)C)CCCCCC
InChI:   InChI=1/C15H26N4O2/c1-3-4-5-6-7-12(11(2)20)19-10-18-14-13(21)8-16-9-17-15(14)19/h9-13,20-21H,3-8H2,1-2H3,(H,16,17)/t11-,12+,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)=73.4852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -3.17482  SlogP: 2.4536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120408  Sterimol/B1: 3.80847  Sterimol/B2: 4.08934  Sterimol/B3: 4.16038
  Sterimol/B4: 7.54637  Sterimol/L: 14.1548 
 
 Surface and Volume Properties
  Accessible surface: 556.713  Positive charged surface: 433.397  Negative charged surface: 123.317  Volume: 301.375
  Hydrophobic surface: 362.198  Hydrophilic surface: 194.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.