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


PUBCHEM-ZINC05940671

 MMsINC code: MMs03454035
Type: Neutral
Formula: C22H23N5O3
SMILES:   O=C1c2cc(N)c(N3CCN(CC3)c3ncccc3)cc2N(C=C1C(O)=O)C1CC1
InChI:   InChI=1/C22H23N5O3/c23-17-11-15-18(27(14-4-5-14)13-16(21(15)28)22(29)30)12-19(17)25-7-9-26(10-8-25)20-3-1-2-6-24-20/h1-3,6,11-14H,4-5,7-10,23H2,(H,29,30)

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)=216.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -3.16842  SlogP: 2.124  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0519579  Sterimol/B1: 2.58926  Sterimol/B2: 4.5795  Sterimol/B3: 4.63878
  Sterimol/B4: 6.95615  Sterimol/L: 19.9119 
 
 Surface and Volume Properties
  Accessible surface: 663.428  Positive charged surface: 457.936  Negative charged surface: 205.493  Volume: 377.5
  Hydrophobic surface: 411.778  Hydrophilic surface: 251.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03454036
PUBCHEM-ZINC05940671