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


ENAMINE-ZINC04219636

 MMsINC code: MMs01536412
Type: Neutral
Formula: C23H22N2O4
SMILES:   O(C)c1cc2c(nc(cc2C(OC(C(=O)NC2CC2)C)=O)-c2ccccc2)cc1
InChI:   InChI=1/C23H22N2O4/c1-14(22(26)24-16-8-9-16)29-23(27)19-13-21(15-6-4-3-5-7-15)25-20-11-10-17(28-2)12-18(19)20/h3-7,10-14,16H,8-9H2,1-2H3,(H,24,26)/t14-/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)=116.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.85287  SlogP: 3.7343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424051  Sterimol/B1: 1.9814  Sterimol/B2: 5.86905  Sterimol/B3: 6.84882
  Sterimol/B4: 9.40243  Sterimol/L: 16.5831 
 
 Surface and Volume Properties
  Accessible surface: 703.24  Positive charged surface: 430.529  Negative charged surface: 261.063  Volume: 380.25
  Hydrophobic surface: 541.073  Hydrophilic surface: 162.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.