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


IBS-ZINC04819904

 MMsINC code: MMs01898696
Type: Neutral
Formula: C20H28N6O
SMILES:   O1CCN(CC1)c1nc(cc(n1)N\N=C\c1ccc(N(CC)CC)cc1)C
InChI:   InChI=1/C20H28N6O/c1-4-25(5-2)18-8-6-17(7-9-18)15-21-24-19-14-16(3)22-20(23-19)26-10-12-27-13-11-26/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,22,23,24)/b21-15+

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)=121.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -3.93688  SlogP: 2.91382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318472  Sterimol/B1: 2.01645  Sterimol/B2: 3.4959  Sterimol/B3: 4.94457
  Sterimol/B4: 7.466  Sterimol/L: 18.4466 
 
 Surface and Volume Properties
  Accessible surface: 693.259  Positive charged surface: 519.562  Negative charged surface: 173.697  Volume: 380.375
  Hydrophobic surface: 540.72  Hydrophilic surface: 152.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.