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


ASINEX-ZINC03894230

 MMsINC code: MMs00292270
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(C)c1ccc(cc1)C(NC(=O)CCCC)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C22H24N2O3/c1-3-4-7-19(25)24-20(16-8-11-17(27-2)12-9-16)18-13-10-15-6-5-14-23-21(15)22(18)26/h5-6,8-14,20,26H,3-4,7H2,1-2H3,(H,24,25)/t20-/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)=91.9409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.81545  SlogP: 4.4403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123939  Sterimol/B1: 3.93473  Sterimol/B2: 4.25466  Sterimol/B3: 6.08378
  Sterimol/B4: 8.55318  Sterimol/L: 16.6156 
 
 Surface and Volume Properties
  Accessible surface: 657.238  Positive charged surface: 455.616  Negative charged surface: 196.314  Volume: 362
  Hydrophobic surface: 546.637  Hydrophilic surface: 110.601
 
 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.