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


ASINEX-ZINC04520180

 MMsINC code: MMs00348032
Type: Neutral
Formula: C22H25N3O5
SMILES:   O(C)c1ccc(NC(=O)CC2N(CCOC)C(=O)N(C2=O)c2cc(ccc2)C)cc1
InChI:   InChI=1/C22H25N3O5/c1-15-5-4-6-17(13-15)25-21(27)19(24(22(25)28)11-12-29-2)14-20(26)23-16-7-9-18(30-3)10-8-16/h4-10,13,19H,11-12,14H2,1-3H3,(H,23,26)/t19-/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)=107.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.29765  SlogP: 2.81602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587688  Sterimol/B1: 3.10911  Sterimol/B2: 3.28942  Sterimol/B3: 4.6213
  Sterimol/B4: 9.77713  Sterimol/L: 19.341 
 
 Surface and Volume Properties
  Accessible surface: 711.879  Positive charged surface: 511.349  Negative charged surface: 200.53  Volume: 390.75
  Hydrophobic surface: 624.588  Hydrophilic surface: 87.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.