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


AURORAFEINCHEMIE-ZINC02123690

 MMsINC code: MMs00450905
Type: Neutral
Formula: C21H24N2O3
SMILES:   O=C1N2C3C4(CC(C5(Nc6c(C35C1)cccc6)CC4)C(OC)=O)CCC2
InChI:   InChI=1/C21H24N2O3/c1-26-17(25)14-11-19-7-4-10-23-16(24)12-20(18(19)23)13-5-2-3-6-15(13)22-21(14,20)9-8-19/h2-3,5-6,14,18,22H,4,7-12H2,1H3/t14-,18+,19+,20-,21+/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)=174.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -2.78258  SlogP: 2.4565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268013  Sterimol/B1: 2.66041  Sterimol/B2: 3.00603  Sterimol/B3: 5.37565
  Sterimol/B4: 6.42857  Sterimol/L: 12.926 
 
 Surface and Volume Properties
  Accessible surface: 499.659  Positive charged surface: 376.46  Negative charged surface: 123.199  Volume: 323.25
  Hydrophobic surface: 420.557  Hydrophilic surface: 79.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.