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


PUBCHEM-ZINC01639521

 MMsINC code: MMs02817354
Type: Neutral
Formula: C25H18N2O4
SMILES:   O(C(=O)C)C12C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(C3=O)c1ncccc1
InChI:   InChI=1/C25H18N2O4/c1-14(28)31-25-17-10-4-2-8-15(17)20(16-9-3-5-11-18(16)25)21-22(25)24(30)27(23(21)29)19-12-6-7-13-26-19/h2-13,20-22H,1H3/t20-,21-,22+,25-/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)=116.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.429 g/mol  logS: -4.71537  SlogP: 3.4645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207224  Sterimol/B1: 2.07193  Sterimol/B2: 3.74548  Sterimol/B3: 6.00479
  Sterimol/B4: 9.09432  Sterimol/L: 15.7982 
 
 Surface and Volume Properties
  Accessible surface: 605.581  Positive charged surface: 360.573  Negative charged surface: 245.009  Volume: 367.375
  Hydrophobic surface: 526.724  Hydrophilic surface: 78.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.