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


AURORAFEINCHEMIE-ZINC04222605

 MMsINC code: MMs00468950
Type: Ionized
Formula: C23H37N2O4+
SMILES:   O1CC[NH+](CC1)CCOc1cc(c2c(CC(CC2)C(C(=O)NCCO)C)c1C)C
InChI:   InChI=1/C23H36N2O4/c1-16-14-22(29-13-9-25-7-11-28-12-8-25)18(3)21-15-19(4-5-20(16)21)17(2)23(27)24-6-10-26/h14,17,19,26H,4-13,15H2,1-3H3,(H,24,27)/p+1/t17-,19+/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)=92.6958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.559 g/mol  logS: -3.7257  SlogP: 0.44678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444731  Sterimol/B1: 1.969  Sterimol/B2: 3.71278  Sterimol/B3: 3.78906
  Sterimol/B4: 11.2436  Sterimol/L: 17.8573 
 
 Surface and Volume Properties
  Accessible surface: 724.448  Positive charged surface: 573.27  Negative charged surface: 151.178  Volume: 422.5
  Hydrophobic surface: 601.018  Hydrophilic surface: 123.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00468949
AURORAFEINCHEMIE-ZINC04222605