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


PUBCHEM-ZINC06575082

 MMsINC code: MMs03804744
Type: Neutral
Formula: C19H22N4O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)CNC(OCc1ccccc1)=O)C(=O)NN
InChI:   InChI=1/C19H22N4O5/c20-23-18(26)16(10-13-6-8-15(24)9-7-13)22-17(25)11-21-19(27)28-12-14-4-2-1-3-5-14/h1-9,16,24H,10-12,20H2,(H,21,27)(H,22,25)(H,23,26)/t16-/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)=94.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.408 g/mol  logS: -3.50631  SlogP: 0.60217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572638  Sterimol/B1: 2.46615  Sterimol/B2: 5.30499  Sterimol/B3: 6.71885
  Sterimol/B4: 6.79851  Sterimol/L: 17.7874 
 
 Surface and Volume Properties
  Accessible surface: 694.838  Positive charged surface: 423.008  Negative charged surface: 271.831  Volume: 360.125
  Hydrophobic surface: 417.941  Hydrophilic surface: 276.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.