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


PUBCHEM-ZINC00627319

 MMsINC code: MMs02715459
Type: Neutral
Formula: C22H24N2O4
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C22H24N2O4/c1-14-10-12-15(13-11-14)23-21(26)18-8-4-5-9-19(18)24-20(25)16-6-2-3-7-17(16)22(27)28/h4-5,8-13,16-17H,2-3,6-7H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17-/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)=88.9649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -5.1225  SlogP: 4.07682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867411  Sterimol/B1: 2.22093  Sterimol/B2: 4.57368  Sterimol/B3: 4.67641
  Sterimol/B4: 10.3293  Sterimol/L: 16.5503 
 
 Surface and Volume Properties
  Accessible surface: 663.187  Positive charged surface: 416.682  Negative charged surface: 246.505  Volume: 360.875
  Hydrophobic surface: 545.259  Hydrophilic surface: 117.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02715460
PUBCHEM-ZINC00627319