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


AURORAFEINCHEMIE-ZINC05322199

 MMsINC code: MMs00473742
Type: Neutral
Formula: C20H23N3O2
SMILES:   O=C(NCC(=O)Nc1ccc(cc1C)C)C1NCc2c(C1)cccc2
InChI:   InChI=1/C20H23N3O2/c1-13-7-8-17(14(2)9-13)23-19(24)12-22-20(25)18-10-15-5-3-4-6-16(15)11-21-18/h3-9,18,21H,10-12H2,1-2H3,(H,22,25)(H,23,24)/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)=102.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -4.11264  SlogP: 2.33901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494266  Sterimol/B1: 2.3227  Sterimol/B2: 3.18816  Sterimol/B3: 4.45852
  Sterimol/B4: 6.70916  Sterimol/L: 19.7125 
 
 Surface and Volume Properties
  Accessible surface: 634.726  Positive charged surface: 406.656  Negative charged surface: 228.07  Volume: 338.75
  Hydrophobic surface: 522.404  Hydrophilic surface: 112.322
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.