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


PUBCHEM-ZINC01194542

 MMsINC code: MMs02786011
Type: Neutral
Formula: C25H24N2O3
SMILES:   O(Cc1ccccc1)C(=O)N1Cc2c(CC1C(=O)Nc1ccc(cc1)C)cccc2
InChI:   InChI=1/C25H24N2O3/c1-18-11-13-22(14-12-18)26-24(28)23-15-20-9-5-6-10-21(20)16-27(23)25(29)30-17-19-7-3-2-4-8-19/h2-14,23H,15-17H2,1H3,(H,26,28)/t23-/m0/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)=114.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.92396  SlogP: 5.22999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884631  Sterimol/B1: 3.20968  Sterimol/B2: 4.46571  Sterimol/B3: 5.65965
  Sterimol/B4: 8.98322  Sterimol/L: 16.3356 
 
 Surface and Volume Properties
  Accessible surface: 711.124  Positive charged surface: 441.442  Negative charged surface: 269.682  Volume: 391.875
  Hydrophobic surface: 655.827  Hydrophilic surface: 55.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.