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


MAYBRIDGE-ZINC04395029

 MMsINC code: MMs02174967
Type: Neutral
Formula: C20H25N3O4
SMILES:   o1nc(cc1C)C(=O)Nc1cc(ccc1)CN1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C20H25N3O4/c1-3-26-20(25)16-7-9-23(10-8-16)13-15-5-4-6-17(12-15)21-19(24)18-11-14(2)27-22-18/h4-6,11-12,16H,3,7-10,13H2,1-2H3,(H,21,24)

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)=79.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.38322  SlogP: 3.27682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578075  Sterimol/B1: 2.1331  Sterimol/B2: 3.76315  Sterimol/B3: 3.83461
  Sterimol/B4: 10.3269  Sterimol/L: 18.4338 
 
 Surface and Volume Properties
  Accessible surface: 678.599  Positive charged surface: 450.85  Negative charged surface: 227.749  Volume: 359.125
  Hydrophobic surface: 540.06  Hydrophilic surface: 138.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02174968
MAYBRIDGE-ZINC04395029