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


ENAMINE-ZINC02655317

 MMsINC code: MMs01278419
Type: Neutral
Formula: C20H26N2O3
SMILES:   o1nc(C)c(COc2cc(ccc2)C(=O)NC2CCCCC2C)c1C
InChI:   InChI=1/C20H26N2O3/c1-13-7-4-5-10-19(13)21-20(23)16-8-6-9-17(11-16)24-12-18-14(2)22-25-15(18)3/h6,8-9,11,13,19H,4-5,7,10,12H2,1-3H3,(H,21,23)/t13-,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)=68.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -4.29533  SlogP: 4.44534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617193  Sterimol/B1: 2.38088  Sterimol/B2: 2.52236  Sterimol/B3: 6.39077
  Sterimol/B4: 6.69424  Sterimol/L: 18.5329 
 
 Surface and Volume Properties
  Accessible surface: 632.048  Positive charged surface: 400.399  Negative charged surface: 231.649  Volume: 345.5
  Hydrophobic surface: 547.995  Hydrophilic surface: 84.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.