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


ENAMINE-ZINC03292825

MMsINC code: MMs01354178

Type: Ionized
Formula: C24H30N3O+
SMILES:   O=C(NCC([NH+](C)C)c1ccccc1)c1cc2c3CC(CCc3[nH]c2cc1)C
InChI:   InChI=1/C24H29N3O/c1-16-9-11-21-19(13-16)20-14-18(10-12-22(20)26-21)24(28)25-15-23(27(2)3)17-7-5-4-6-8-17/h4-8,10,12,14,16,23,26H,9,11,13,15H2,1-3H3,(H,25,28)/p+1/t16-,23+/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)=68.6492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.524 g/mol  logS: -5.06634  SlogP: 3.00374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456422  Sterimol/B1: 2.81428  Sterimol/B2: 3.51843  Sterimol/B3: 4.19896
  Sterimol/B4: 8.21708  Sterimol/L: 18.1304 
 
 Surface and Volume Properties
  Accessible surface: 677.596  Positive charged surface: 509.873  Negative charged surface: 162.32  Volume: 399.125
  Hydrophobic surface: 544.054  Hydrophilic surface: 133.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs01354177
ENAMINE-ZINC03292825