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


CHEMDIV-ZINC02943296

 MMsINC code: MMs00895923
Type: Ionized
Formula: C22H25N4O3+
SMILES:   O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)NCC[NH+]2CCCC2)ccc1
InChI:   InChI=1/C22H24N4O3/c1-29-17-8-6-7-16(15-17)26-22(28)19-10-3-2-9-18(19)20(24-26)21(27)23-11-14-25-12-4-5-13-25/h2-3,6-10,15H,4-5,11-14H2,1H3,(H,23,27)/p+1

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)=106.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -4.55815  SlogP: 0.8546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030412  Sterimol/B1: 2.33941  Sterimol/B2: 3.29565  Sterimol/B3: 3.67482
  Sterimol/B4: 11.3782  Sterimol/L: 18.9886 
 
 Surface and Volume Properties
  Accessible surface: 699.483  Positive charged surface: 498.076  Negative charged surface: 201.407  Volume: 384.125
  Hydrophobic surface: 582.552  Hydrophilic surface: 116.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00895922
CHEMDIV-ZINC02943296