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


ASINEX-ZINC04318087

 MMsINC code: MMs00325489
Type: Neutral
Formula: C15H26N6O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)C)NCCN(CC)CC)C
InChI:   InChI=1/C15H26N6O3/c1-5-20(6-2)8-7-16-14-17-12-11(21(14)9-10(3)22)13(23)18-15(24)19(12)4/h10,22H,5-9H2,1-4H3,(H,16,17)(H,18,23,24)/t10-/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)=-3.31164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.412 g/mol  logS: -1.8695  SlogP: 0.5836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081552  Sterimol/B1: 2.49033  Sterimol/B2: 4.38859  Sterimol/B3: 5.27325
  Sterimol/B4: 7.96154  Sterimol/L: 15.1676 
 
 Surface and Volume Properties
  Accessible surface: 610.284  Positive charged surface: 466.357  Negative charged surface: 143.927  Volume: 325.75
  Hydrophobic surface: 371.193  Hydrophilic surface: 239.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00325490
ASINEX-ZINC04318087