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


AURORAFEINCHEMIE-ZINC04043914

 MMsINC code: MMs00464259
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1ccccc1CN1CC(=O)N2CCc3c([nH]c4c3cc(OC)cc4)C2(C)C1=O
InChI:   InChI=1/C24H25N3O4/c1-24-22-17(18-12-16(30-2)8-9-19(18)25-22)10-11-27(24)21(28)14-26(23(24)29)13-15-6-4-5-7-20(15)31-3/h4-9,12,25H,10-11,13-14H2,1-3H3/t24-/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)=163.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.463  SlogP: 3.40527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077426  Sterimol/B1: 2.18468  Sterimol/B2: 5.43942  Sterimol/B3: 5.87095
  Sterimol/B4: 6.32498  Sterimol/L: 19.2216 
 
 Surface and Volume Properties
  Accessible surface: 650.49  Positive charged surface: 461.067  Negative charged surface: 184.551  Volume: 396.875
  Hydrophobic surface: 557.356  Hydrophilic surface: 93.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.