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


PUBCHEM-ZINC02047516

 MMsINC code: MMs02865425
Type: Ionized
Formula: C23H27N6O2+
SMILES:   O(CC(O)C[NH+](C)C)c1ccc(Nc2nc(ccn2)-c2n3c(nc2C)C=CC=C3)cc1
InChI:   InChI=1/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/p+1/t18-/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)=57.8527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.509 g/mol  logS: -4.13935  SlogP: 1.77382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372851  Sterimol/B1: 2.39077  Sterimol/B2: 3.10874  Sterimol/B3: 5.23291
  Sterimol/B4: 7.36206  Sterimol/L: 23.5557 
 
 Surface and Volume Properties
  Accessible surface: 755.219  Positive charged surface: 544.433  Negative charged surface: 210.786  Volume: 416
  Hydrophobic surface: 615.454  Hydrophilic surface: 139.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02865424
PUBCHEM-ZINC02047516