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


PUBCHEM-ZINC00628485

 MMsINC code: MMs02715826
Type: Neutral
Formula: C22H25N3O4
SMILES:   OC(=O)CCC(=O)Nc1ccccc1C(=O)N1CCN(CC1)c1ccc(cc1)C
InChI:   InChI=1/C22H25N3O4/c1-16-6-8-17(9-7-16)24-12-14-25(15-13-24)22(29)18-4-2-3-5-19(18)23-20(26)10-11-21(27)28/h2-9H,10-15H2,1H3,(H,23,26)(H,27,28)

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)=153.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -3.7313  SlogP: 2.76072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878429  Sterimol/B1: 2.53652  Sterimol/B2: 4.17406  Sterimol/B3: 5.89341
  Sterimol/B4: 9.11959  Sterimol/L: 18.5905 
 
 Surface and Volume Properties
  Accessible surface: 688.267  Positive charged surface: 441.246  Negative charged surface: 247.022  Volume: 379.375
  Hydrophobic surface: 518.551  Hydrophilic surface: 169.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02715827
PUBCHEM-ZINC00628485