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


ENAMINE-ZINC05118867

 MMsINC code: MMs01588846
Type: Neutral
Formula: C24H33N3O3+2
SMILES:   O1c2c(OCC1C[NH+](C(C(=O)N1CC[NH+](CC1)Cc1ccccc1)C)C)cccc2
InChI:   InChI=1/C24H31N3O3/c1-19(25(2)17-21-18-29-22-10-6-7-11-23(22)30-21)24(28)27-14-12-26(13-15-27)16-20-8-4-3-5-9-20/h3-11,19,21H,12-18H2,1-2H3/p+2/t19-,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)=131.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.546 g/mol  logS: -3.69201  SlogP: -0.0767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132224  Sterimol/B1: 2.54553  Sterimol/B2: 3.72065  Sterimol/B3: 5.45239
  Sterimol/B4: 10.0476  Sterimol/L: 16.5683 
 
 Surface and Volume Properties
  Accessible surface: 720.032  Positive charged surface: 526.008  Negative charged surface: 194.024  Volume: 424.125
  Hydrophobic surface: 630.127  Hydrophilic surface: 89.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules


MMs01588847
ENAMINE-ZINC05118867