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


ENAMINE-ZINC03280318

 MMsINC code: MMs01347528
Type: Neutral
Formula: C24H22N2O5
SMILES:   O(C)c1cc(NC(=O)C(OC(=O)CNC(=O)c2ccccc2)c2ccccc2)ccc1
InChI:   InChI=1/C24H22N2O5/c1-30-20-14-8-13-19(15-20)26-24(29)22(17-9-4-2-5-10-17)31-21(27)16-25-23(28)18-11-6-3-7-12-18/h2-15,22H,16H2,1H3,(H,25,28)(H,26,29)/t22-/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)=122.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -5.75389  SlogP: 3.4437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0456384  Sterimol/B1: 3.8964  Sterimol/B2: 4.28797  Sterimol/B3: 4.51551
  Sterimol/B4: 8.13745  Sterimol/L: 22.6101 
 
 Surface and Volume Properties
  Accessible surface: 737.919  Positive charged surface: 438.728  Negative charged surface: 299.191  Volume: 396.5
  Hydrophobic surface: 616.538  Hydrophilic surface: 121.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.