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


PUBCHEM-ZINC05509428

 MMsINC code: MMs03291331
Type: Neutral
Formula: C22H24N4O3
SMILES:   Oc1ccccc1\C=C\1/N=C(N(NC(=O)CN(CC)CC)C/1=O)c1ccccc1
InChI:   InChI=1/C22H24N4O3/c1-3-25(4-2)15-20(28)24-26-21(16-10-6-5-7-11-16)23-18(22(26)29)14-17-12-8-9-13-19(17)27/h5-14,27H,3-4,15H2,1-2H3,(H,24,28)/b18-14+

Download   format file 
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)=153.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.87006  SlogP: 2.3951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870469  Sterimol/B1: 2.13779  Sterimol/B2: 2.30036  Sterimol/B3: 5.78844
  Sterimol/B4: 11.7188  Sterimol/L: 15.5339 
 
 Surface and Volume Properties
  Accessible surface: 683.339  Positive charged surface: 431.736  Negative charged surface: 251.603  Volume: 381.25
  Hydrophobic surface: 520.725  Hydrophilic surface: 162.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03291332
PUBCHEM-ZINC05509428