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


PUBCHEM-ZINC05680143

 MMsINC code: MMs03345573
Type: Neutral
Formula: C19H22N4O
SMILES:   O(C)c1ccc(Nc2nc(nc3c2cccc3)CCN(C)C)cc1
InChI:   InChI=1/C19H22N4O/c1-23(2)13-12-18-21-17-7-5-4-6-16(17)19(22-18)20-14-8-10-15(24-3)11-9-14/h4-11H,12-13H2,1-3H3,(H,20,21,22)

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)=85.5575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -3.88112  SlogP: 3.48607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958418  Sterimol/B1: 2.70482  Sterimol/B2: 2.89169  Sterimol/B3: 4.16495
  Sterimol/B4: 11.318  Sterimol/L: 14.6009 
 
 Surface and Volume Properties
  Accessible surface: 609.349  Positive charged surface: 448.722  Negative charged surface: 155.496  Volume: 324.875
  Hydrophobic surface: 556.857  Hydrophilic surface: 52.492
 
 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


MMs03345574
PUBCHEM-ZINC05680143