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


PUBCHEM-ZINC05327725

MMsINC code: MMs03240585

Type: Neutral
Formula: C16H18N4
SMILES:   n1cc(ccc1)C(n1nnc2c1cccc2)C(CC)C
InChI:   InChI=1/C16H18N4/c1-3-12(2)16(13-7-6-10-17-11-13)20-15-9-5-4-8-14(15)18-19-20/h4-12,16H,3H2,1-2H3/t12-,16+/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)=65.3168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.348 g/mol  logS: -2.8064  SlogP: 3.5573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19217  Sterimol/B1: 2.41703  Sterimol/B2: 3.78243  Sterimol/B3: 4.14567
  Sterimol/B4: 8.35706  Sterimol/L: 13.0778 
 
 Surface and Volume Properties
  Accessible surface: 496.287  Positive charged surface: 302.835  Negative charged surface: 193.452  Volume: 273.25
  Hydrophobic surface: 397.701  Hydrophilic surface: 98.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.