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


NCID-ZINC01687293

 MMsINC code: MMs02320015
Type: Ionized
Formula: C24H31N2O3+
SMILES:   O1CCN(CC1)C(C([NH+]1CCOCC1)c1cc(ccc1)C)C(=O)c1ccccc1
InChI:   InChI=1/C24H30N2O3/c1-19-6-5-9-21(18-19)22(25-10-14-28-15-11-25)23(26-12-16-29-17-13-26)24(27)20-7-3-2-4-8-20/h2-9,18,22-23H,10-17H2,1H3/p+1/t22-,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)=144.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -4.28596  SlogP: 1.63042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303161  Sterimol/B1: 2.52706  Sterimol/B2: 2.93093  Sterimol/B3: 6.48473
  Sterimol/B4: 10.452  Sterimol/L: 12.48 
 
 Surface and Volume Properties
  Accessible surface: 657.658  Positive charged surface: 478.972  Negative charged surface: 178.686  Volume: 407.375
  Hydrophobic surface: 605.107  Hydrophilic surface: 52.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02320014
NCID-ZINC01687293