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


PUBCHEM-ZINC06247997

 MMsINC code: MMs03637648
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(C)c1cc(ccc1OC)C(Nc1ccc(cc1)C(N)=N)C(=O)NCc1ccccc1
InChI:   InChI=1/C24H26N4O3/c1-30-20-13-10-18(14-21(20)31-2)22(24(29)27-15-16-6-4-3-5-7-16)28-19-11-8-17(9-12-19)23(25)26/h3-14,22,28H,15H2,1-2H3,(H3,25,26)(H,27,29)/t22-/m1/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)=132.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.44335  SlogP: 3.81937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176085  Sterimol/B1: 2.52077  Sterimol/B2: 3.24523  Sterimol/B3: 6.64456
  Sterimol/B4: 10.5865  Sterimol/L: 18.6597 
 
 Surface and Volume Properties
  Accessible surface: 733.493  Positive charged surface: 490.774  Negative charged surface: 242.719  Volume: 413.375
  Hydrophobic surface: 555.509  Hydrophilic surface: 177.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03637649
PUBCHEM-ZINC06247997