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


ASINEX-ZINC04985368

 MMsINC code: MMs00422626
Type: Neutral
Formula: C16H18N4O3
SMILES:   O(C)c1ccccc1C(=O)NCCCNC(=O)c1nccnc1
InChI:   InChI=1/C16H18N4O3/c1-23-14-6-3-2-5-12(14)15(21)19-7-4-8-20-16(22)13-11-17-9-10-18-13/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,19,21)(H,20,22)

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)=89.2111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.345 g/mol  logS: -1.36027  SlogP: 1.0351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00579867  Sterimol/B1: 2.37826  Sterimol/B2: 2.37843  Sterimol/B3: 2.5742
  Sterimol/B4: 7.05856  Sterimol/L: 19.3399 
 
 Surface and Volume Properties
  Accessible surface: 596.578  Positive charged surface: 453.107  Negative charged surface: 143.471  Volume: 299.875
  Hydrophobic surface: 471.251  Hydrophilic surface: 125.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.