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


AURORAFEINCHEMIE-ZINC04027894

 MMsINC code: MMs00462470
Type: Ionized
Formula: C22H30NO3+
SMILES:   O1C2C(CCC1(C#CC[NH+]1CCOCC1)C)C(Oc1c2cccc1)(C)C
InChI:   InChI=1/C22H29NO3/c1-21(2)18-9-11-22(3,10-6-12-23-13-15-24-16-14-23)26-20(18)17-7-4-5-8-19(17)25-21/h4-5,7-8,18,20H,9,11-16H2,1-3H3/p+1/t18-,20-,22+/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)=83.4382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.486 g/mol  logS: -4.40386  SlogP: 2.09801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182351  Sterimol/B1: 4.38056  Sterimol/B2: 4.81181  Sterimol/B3: 5.26939
  Sterimol/B4: 6.15148  Sterimol/L: 15.3934 
 
 Surface and Volume Properties
  Accessible surface: 609.987  Positive charged surface: 485.34  Negative charged surface: 124.647  Volume: 370.5
  Hydrophobic surface: 513.167  Hydrophilic surface: 96.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00462469
AURORAFEINCHEMIE-ZINC04027894