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


PUBCHEM-ZINC03759008

 MMsINC code: MMs03072756
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(CC)c1ccc(cc1)C(N1CCC(CC1)C(O)=O)c1cccnc1
InChI:   InChI=1/C20H24N2O3/c1-2-25-18-7-5-15(6-8-18)19(17-4-3-11-21-14-17)22-12-9-16(10-13-22)20(23)24/h3-8,11,14,16,19H,2,9-10,12-13H2,1H3,(H,23,24)/t19-/m1/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)=68.5299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -2.44838  SlogP: 3.4618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123935  Sterimol/B1: 3.39504  Sterimol/B2: 4.67787  Sterimol/B3: 4.71008
  Sterimol/B4: 8.74851  Sterimol/L: 15.454 
 
 Surface and Volume Properties
  Accessible surface: 605.435  Positive charged surface: 429.108  Negative charged surface: 176.327  Volume: 339.875
  Hydrophobic surface: 467.958  Hydrophilic surface: 137.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.