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


PUBCHEM-ZINC01410315

MMsINC code: MMs02801868

Type: Neutral
Formula: C24H24N4O3
SMILES:   O(CC(=O)Nc1cc2nn(nc2cc1C)-c1ccc(OC)cc1)c1cccc(C)c1C
InChI:   InChI=1/C24H24N4O3/c1-15-6-5-7-23(17(15)3)31-14-24(29)25-20-13-22-21(12-16(20)2)26-28(27-22)18-8-10-19(30-4)11-9-18/h5-13H,14H2,1-4H3,(H,25,29)

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)=153.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.76658  SlogP: 4.37186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0088129  Sterimol/B1: 2.30984  Sterimol/B2: 2.91196  Sterimol/B3: 3.10249
  Sterimol/B4: 9.49646  Sterimol/L: 23.1612 
 
 Surface and Volume Properties
  Accessible surface: 730.721  Positive charged surface: 458.3  Negative charged surface: 272.422  Volume: 400.5
  Hydrophobic surface: 638.209  Hydrophilic surface: 92.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.