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


ASINEX-ZINC02224486

 MMsINC code: MMs00265748
Type: Neutral
Formula: C20H26N6O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)c1ccccc1)N1CCN(CC1)C)C
InChI:   InChI=1/C20H26N6O3/c1-22-9-11-25(12-10-22)19-21-17-16(18(28)24(3)20(29)23(17)2)26(19)13-15(27)14-7-5-4-6-8-14/h4-8,15,27H,9-13H2,1-3H3/t15-/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)=82.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.467 g/mol  logS: -2.82957  SlogP: 1.3722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783849  Sterimol/B1: 2.00715  Sterimol/B2: 2.99752  Sterimol/B3: 4.19389
  Sterimol/B4: 11.8658  Sterimol/L: 15.1614 
 
 Surface and Volume Properties
  Accessible surface: 652.869  Positive charged surface: 510.917  Negative charged surface: 141.952  Volume: 378.875
  Hydrophobic surface: 540.1  Hydrophilic surface: 112.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00265749
ASINEX-ZINC02224486