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


PUBCHEM-ZINC05498850

 MMsINC code: MMs03287604
Type: Neutral
Formula: C20H25N3O4
SMILES:   O(Cc1ccccc1)c1ccc(nc1)CC(NC(OC(C)(C)C)=O)C(=O)N
InChI:   InChI=1/C20H25N3O4/c1-20(2,3)27-19(25)23-17(18(21)24)11-15-9-10-16(12-22-15)26-13-14-7-5-4-6-8-14/h4-10,12,17H,11,13H2,1-3H3,(H2,21,24)(H,23,25)/t17-/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)=87.4359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.64255  SlogP: 2.84807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580217  Sterimol/B1: 2.58214  Sterimol/B2: 3.39492  Sterimol/B3: 4.53319
  Sterimol/B4: 8.81253  Sterimol/L: 17.1817 
 
 Surface and Volume Properties
  Accessible surface: 681.735  Positive charged surface: 432.637  Negative charged surface: 249.098  Volume: 362.25
  Hydrophobic surface: 489.697  Hydrophilic surface: 192.038
 
 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.