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


ENAMINE-ZINC06359813

 MMsINC code: MMs01662287
Type: Neutral
Formula: C21H22N2O4
SMILES:   o1cccc1Cn1c(C)c(cc1C)C(=O)CN1C(=O)C2C(CC=CC2)C1=O
InChI:   InChI=1/C21H22N2O4/c1-13-10-18(14(2)22(13)11-15-6-5-9-27-15)19(24)12-23-20(25)16-7-3-4-8-17(16)21(23)26/h3-6,9-10,16-17H,7-8,11-12H2,1-2H3/t16-,17-/m0/s1

Download   format file 
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)=52.2175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -2.70746  SlogP: 3.14654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765806  Sterimol/B1: 2.48689  Sterimol/B2: 3.57325  Sterimol/B3: 4.73239
  Sterimol/B4: 7.7462  Sterimol/L: 17.8306 
 
 Surface and Volume Properties
  Accessible surface: 622.144  Positive charged surface: 364.971  Negative charged surface: 257.173  Volume: 351.125
  Hydrophobic surface: 475.353  Hydrophilic surface: 146.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.