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


PUBCHEM-ZINC06080068

 MMsINC code: MMs03532706
Type: Neutral
Formula: C24H20N2O4
SMILES:   Oc1cc(ccc1)C1N(CCc2ccccc2)C(=O)C(=O)C1C(=O)c1ccncc1
InChI:   InChI=1/C24H20N2O4/c27-19-8-4-7-18(15-19)21-20(22(28)17-9-12-25-13-10-17)23(29)24(30)26(21)14-11-16-5-2-1-3-6-16/h1-10,12-13,15,20-21,27H,11,14H2/t20-,21-/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)=104.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -3.97022  SlogP: 3.07687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115157  Sterimol/B1: 3.74028  Sterimol/B2: 4.38582  Sterimol/B3: 4.74494
  Sterimol/B4: 7.10873  Sterimol/L: 16.4575 
 
 Surface and Volume Properties
  Accessible surface: 611.635  Positive charged surface: 373.457  Negative charged surface: 238.178  Volume: 375.25
  Hydrophobic surface: 448.301  Hydrophilic surface: 163.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.