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


PUBCHEM-ZINC05855524

 MMsINC code: MMs03419390
Type: Neutral
Formula: C24H24N4O3
SMILES:   O(C)c1cc2c(nc(cc2C(=O)N=Nc2c3cc(ccc3n(CCC)c2O)C)C)cc1
InChI:   InChI=1/C24H24N4O3/c1-5-10-28-21-9-6-14(2)11-19(21)22(24(28)30)26-27-23(29)18-12-15(3)25-20-8-7-16(31-4)13-17(18)20/h6-9,11-13,30H,5,10H2,1-4H3/b27-26+

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)=122.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.69746  SlogP: 6.12104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184374  Sterimol/B1: 2.49691  Sterimol/B2: 2.82152  Sterimol/B3: 3.67489
  Sterimol/B4: 10.3999  Sterimol/L: 17.8492 
 
 Surface and Volume Properties
  Accessible surface: 721.496  Positive charged surface: 459.117  Negative charged surface: 251.713  Volume: 403.25
  Hydrophobic surface: 608.131  Hydrophilic surface: 113.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.