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


ANALYTICONDISCOVERY-ZINC03841666

 MMsINC code: MMs00028394
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(C)c1cc(c2c(C(O)C(CC2)C(C(=O)NCc2cccnc2)C)c1C)C
InChI:   InChI=1/C22H28N2O3/c1-13-10-19(27-4)15(3)20-17(13)7-8-18(21(20)25)14(2)22(26)24-12-16-6-5-9-23-11-16/h5-6,9-11,14,18,21,25H,7-8,12H2,1-4H3,(H,24,26)/t14-,18+,21+/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)=120.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -3.38211  SlogP: 3.61721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343871  Sterimol/B1: 2.01208  Sterimol/B2: 3.35562  Sterimol/B3: 3.86568
  Sterimol/B4: 7.69214  Sterimol/L: 20.513 
 
 Surface and Volume Properties
  Accessible surface: 649.091  Positive charged surface: 482.591  Negative charged surface: 166.499  Volume: 367.625
  Hydrophobic surface: 560.995  Hydrophilic surface: 88.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.