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


PUBCHEM-ZINC05414834

 MMsINC code: MMs03261628
Type: Tautomer
Formula: C20H23N3O3
SMILES:   O(C(C(=O)NN\C(=C\C(=O)Nc1ccc(cc1)C)\C)c1ccccc1)C
InChI:   InChI=1/C20H23N3O3/c1-14-9-11-17(12-10-14)21-18(24)13-15(2)22-23-20(25)19(26-3)16-7-5-4-6-8-16/h4-13,19,22H,1-3H3,(H,21,24)(H,23,25)/b15-13+/t19-/m1/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)=132.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -4.42002  SlogP: 2.94132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068669  Sterimol/B1: 4.2789  Sterimol/B2: 4.29139  Sterimol/B3: 4.58309
  Sterimol/B4: 6.37672  Sterimol/L: 19.0585 
 
 Surface and Volume Properties
  Accessible surface: 664.517  Positive charged surface: 408.909  Negative charged surface: 255.608  Volume: 348.625
  Hydrophobic surface: 566.16  Hydrophilic surface: 98.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs03261627
PUBCHEM-ZINC05414834