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


PUBCHEM-ZINC06026643

 MMsINC code: MMs03501550
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(CC)c1ccc(cc1)C(N1CCCCC1C(O)=O)c1cccnc1
InChI:   InChI=1/C20H24N2O3/c1-2-25-17-10-8-15(9-11-17)19(16-6-5-12-21-14-16)22-13-4-3-7-18(22)20(23)24/h5-6,8-12,14,18-19H,2-4,7,13H2,1H3,(H,23,24)/t18-,19-/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)=108.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -2.89367  SlogP: 3.6043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158434  Sterimol/B1: 3.21121  Sterimol/B2: 5.05856  Sterimol/B3: 5.27828
  Sterimol/B4: 6.8057  Sterimol/L: 14.4801 
 
 Surface and Volume Properties
  Accessible surface: 579.885  Positive charged surface: 425.462  Negative charged surface: 154.423  Volume: 333.625
  Hydrophobic surface: 473.675  Hydrophilic surface: 106.21
 
 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.