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


PUBCHEM-ZINC04039734

 MMsINC code: MMs03088040
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C(C)C)c1ccc(cc1)C(=O)C1C(N(CCOC)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C22H24N2O5/c1-14(2)29-17-8-6-15(7-9-17)20(25)18-19(16-5-4-10-23-13-16)24(11-12-28-3)22(27)21(18)26/h4-10,13-14,18-19H,11-12H2,1-3H3/t18-,19+/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)=97.6142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -3.35024  SlogP: 2.5622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101628  Sterimol/B1: 3.47433  Sterimol/B2: 5.5027  Sterimol/B3: 5.76519
  Sterimol/B4: 6.56033  Sterimol/L: 17.3726 
 
 Surface and Volume Properties
  Accessible surface: 678.805  Positive charged surface: 457.832  Negative charged surface: 220.973  Volume: 381.625
  Hydrophobic surface: 525.725  Hydrophilic surface: 153.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.