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


IBS-ZINC05246057

 MMsINC code: MMs01934008
Type: Neutral
Formula: C18H22N4
SMILES:   n12ncc(c1N=C(C=C2NCC(C)C)C)-c1ccc(cc1)C
InChI:   InChI=1/C18H22N4/c1-12(2)10-19-17-9-14(4)21-18-16(11-20-22(17)18)15-7-5-13(3)6-8-15/h5-9,11-12,19H,10H2,1-4H3

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)=95.1876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.402 g/mol  logS: -4.66335  SlogP: 4.00852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290681  Sterimol/B1: 3.06677  Sterimol/B2: 3.11446  Sterimol/B3: 4.52747
  Sterimol/B4: 5.62663  Sterimol/L: 18.3179 
 
 Surface and Volume Properties
  Accessible surface: 590.065  Positive charged surface: 392.736  Negative charged surface: 197.329  Volume: 310.375
  Hydrophobic surface: 509.391  Hydrophilic surface: 80.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.