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


AURORAFEINCHEMIE-ZINC02140296

MMsINC code: MMs00451451

Type: Neutral
Formula: C20H19N3O4
SMILES:   OC(=O)C(NC(=O)Nc1ccc(cc1)C(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H19N3O4/c1-12(24)13-6-8-15(9-7-13)22-20(27)23-18(19(25)26)10-14-11-21-17-5-3-2-4-16(14)17/h2-9,11,18,21H,10H2,1H3,(H,25,26)(H2,22,23,27)/t18-/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)=70.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -3.85557  SlogP: 3.18787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801857  Sterimol/B1: 3.62209  Sterimol/B2: 4.46756  Sterimol/B3: 5.13491
  Sterimol/B4: 7.80186  Sterimol/L: 15.721 
 
 Surface and Volume Properties
  Accessible surface: 617.951  Positive charged surface: 351.671  Negative charged surface: 262.765  Volume: 339.625
  Hydrophobic surface: 411.19  Hydrophilic surface: 206.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00451452
AURORAFEINCHEMIE-ZINC02140296