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


ENAMINE-ZINC05029932

 MMsINC code: MMs01577416
Type: Ionized
Formula: C24H35N2O5+
SMILES:   O(C)c1c(OC)cc(cc1OC)COCC(O)CN1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C24H34N2O5/c1-28-22-13-20(14-23(29-2)24(22)30-3)17-31-18-21(27)16-26-11-9-25(10-12-26)15-19-7-5-4-6-8-19/h4-8,13-14,21,27H,9-12,15-18H2,1-3H3/p+1/t21-/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)=140.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.553 g/mol  logS: -3.13781  SlogP: 1.5234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807708  Sterimol/B1: 2.48028  Sterimol/B2: 2.65442  Sterimol/B3: 7.09846
  Sterimol/B4: 7.98276  Sterimol/L: 21.4854 
 
 Surface and Volume Properties
  Accessible surface: 792.669  Positive charged surface: 649.673  Negative charged surface: 142.996  Volume: 439.625
  Hydrophobic surface: 711.144  Hydrophilic surface: 81.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01577415
ENAMINE-ZINC05029932