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


PUBCHEM-ZINC01578722

 MMsINC code: MMs02815151
Type: Neutral
Formula: C16H18N4O
SMILES:   O=C1N(C(CC)C)C(=Nc2ncn(c12)-c1ccccc1)C
InChI:   InChI=1/C16H18N4O/c1-4-11(2)20-12(3)18-15-14(16(20)21)19(10-17-15)13-8-6-5-7-9-13/h5-11H,4H2,1-3H3/t11-/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)=53.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.347 g/mol  logS: -3.73528  SlogP: 3.1765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152728  Sterimol/B1: 2.41957  Sterimol/B2: 3.36111  Sterimol/B3: 6.03607
  Sterimol/B4: 6.07116  Sterimol/L: 12.7639 
 
 Surface and Volume Properties
  Accessible surface: 505.679  Positive charged surface: 316.069  Negative charged surface: 189.61  Volume: 277.5
  Hydrophobic surface: 404.156  Hydrophilic surface: 101.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.