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


ASINEX-ZINC04512779

 MMsINC code: MMs00347040
Type: Neutral
Formula: C18H24N4O3
SMILES:   o1nc(nc1CN(C(=O)NC1CCCCC1)C)-c1ccc(OC)cc1
InChI:   InChI=1/C18H24N4O3/c1-22(18(23)19-14-6-4-3-5-7-14)12-16-20-17(21-25-16)13-8-10-15(24-2)11-9-13/h8-11,14H,3-7,12H2,1-2H3,(H,19,23)

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)=52.5421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -4.58661  SlogP: 3.4857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05028  Sterimol/B1: 2.3337  Sterimol/B2: 2.71506  Sterimol/B3: 4.33861
  Sterimol/B4: 8.91608  Sterimol/L: 17.2122 
 
 Surface and Volume Properties
  Accessible surface: 632.712  Positive charged surface: 468.336  Negative charged surface: 164.376  Volume: 336.375
  Hydrophobic surface: 541.012  Hydrophilic surface: 91.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.