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


CHEMDIV-ZINC06799531

 MMsINC code: MMs01027980
Type: Neutral
Formula: C14H18N4O2
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NC1CCCC1
InChI:   InChI=1/C14H18N4O2/c1-10-16-18(14(20)12-7-4-8-17(10)12)9-13(19)15-11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H,15,19)

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)=65.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.324 g/mol  logS: -1.79386  SlogP: 1.1842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542552  Sterimol/B1: 2.19278  Sterimol/B2: 3.44055  Sterimol/B3: 3.56666
  Sterimol/B4: 7.17452  Sterimol/L: 15.8112 
 
 Surface and Volume Properties
  Accessible surface: 519.201  Positive charged surface: 339.173  Negative charged surface: 180.029  Volume: 264.875
  Hydrophobic surface: 401.168  Hydrophilic surface: 118.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.