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


ASINEX-ZINC02919049

 MMsINC code: MMs00281174
Type: Neutral
Formula: C16H20N4O2
SMILES:   O=C(NC(C)c1ccccc1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H20N4O2/c1-13(14-6-3-2-4-7-14)19-16(22)15(21)18-8-5-10-20-11-9-17-12-20/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,18,21)(H,19,22)/t13-/m0/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)=47.8584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -2.52513  SlogP: 1.6287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448056  Sterimol/B1: 2.11803  Sterimol/B2: 2.41999  Sterimol/B3: 4.74694
  Sterimol/B4: 6.00906  Sterimol/L: 19.4882 
 
 Surface and Volume Properties
  Accessible surface: 595.373  Positive charged surface: 399.859  Negative charged surface: 195.514  Volume: 298.625
  Hydrophobic surface: 444.875  Hydrophilic surface: 150.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.