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


PUBCHEM-ZINC06547680

 MMsINC code: MMs03790859
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(C)c1ccc(cc1)C(N1CC(CCC1)C(O)=O)c1ncccc1C
InChI:   InChI=1/C20H24N2O3/c1-14-5-3-11-21-18(14)19(15-7-9-17(25-2)10-8-15)22-12-4-6-16(13-22)20(23)24/h3,5,7-11,16,19H,4,6,12-13H2,1-2H3,(H,23,24)/t16-,19+/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)=88.9659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -2.43456  SlogP: 3.38012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20773  Sterimol/B1: 2.03616  Sterimol/B2: 3.4387  Sterimol/B3: 6.76083
  Sterimol/B4: 8.44353  Sterimol/L: 16.0754 
 
 Surface and Volume Properties
  Accessible surface: 595.863  Positive charged surface: 426.621  Negative charged surface: 169.243  Volume: 338.5
  Hydrophobic surface: 494.006  Hydrophilic surface: 101.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.