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


PUBCHEM-ZINC03874379

 MMsINC code: MMs03082332
Type: Neutral
Formula: C18H22N2O4
SMILES:   O(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C=O
InChI:   InChI=1/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16+/m1/s1

Download   format file 
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)=69.5045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -2.70573  SlogP: 2.2439  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0707365  Sterimol/B1: 3.59052  Sterimol/B2: 3.89506  Sterimol/B3: 4.36011
  Sterimol/B4: 5.99813  Sterimol/L: 17.3307 
 
 Surface and Volume Properties
  Accessible surface: 598.895  Positive charged surface: 404.815  Negative charged surface: 194.08  Volume: 319.5
  Hydrophobic surface: 503.709  Hydrophilic surface: 95.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.