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


ANALYTICONDISCOVERY-ZINC03841267

 MMsINC code: MMs00028065
Type: Neutral
Formula: C22H23N3O5
SMILES:   O(C)c1ccc(N2C(=O)C3N(CCC(NC(=O)C(O)c4ccccc4)C3)C2=O)cc1
InChI:   InChI=1/C22H23N3O5/c1-30-17-9-7-16(8-10-17)25-21(28)18-13-15(11-12-24(18)22(25)29)23-20(27)19(26)14-5-3-2-4-6-14/h2-10,15,18-19,26H,11-13H2,1H3,(H,23,27)/t15-,18-,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)=106.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.09305  SlogP: 1.9401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465714  Sterimol/B1: 3.17937  Sterimol/B2: 4.17537  Sterimol/B3: 5.15267
  Sterimol/B4: 5.57636  Sterimol/L: 19.643 
 
 Surface and Volume Properties
  Accessible surface: 658.657  Positive charged surface: 410.453  Negative charged surface: 248.204  Volume: 374.375
  Hydrophobic surface: 521.9  Hydrophilic surface: 136.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.