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


NCID-ZINC01687676

 MMsINC code: MMs02320373
Type: Neutral
Formula: C20H24N2O4
SMILES:   OC(=O)C(NCCCCNC(C(O)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H24N2O4/c23-19(24)17(15-9-3-1-4-10-15)21-13-7-8-14-22-18(20(25)26)16-11-5-2-6-12-16/h1-6,9-12,17-18,21-22H,7-8,13-14H2,(H,23,24)(H,25,26)/t17-,18+

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)=91.9973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -3.05544  SlogP: 2.7886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415141  Sterimol/B1: 3.43478  Sterimol/B2: 3.50708  Sterimol/B3: 3.67008
  Sterimol/B4: 6.50964  Sterimol/L: 20.343 
 
 Surface and Volume Properties
  Accessible surface: 674.659  Positive charged surface: 414.711  Negative charged surface: 259.947  Volume: 351.125
  Hydrophobic surface: 490.747  Hydrophilic surface: 183.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.