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


NCID-ZINC01665812

 MMsINC code: MMs02301971
Type: Ionized
Formula: C24H31N2O3+
SMILES:   O1CCN(CC1)C(C([NH+]1CCOCC1)c1ccccc1)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C24H30N2O3/c1-19-7-9-21(10-8-19)24(27)23(26-13-17-29-18-14-26)22(20-5-3-2-4-6-20)25-11-15-28-16-12-25/h2-10,22-23H,11-18H2,1H3/p+1/t22-,23+/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)=143.776 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: 0.335232  Sterimol/B1: 4.86769  Sterimol/B2: 5.77328  Sterimol/B3: 6.30106
  Sterimol/B4: 6.91716  Sterimol/L: 15.1619 
 
 Surface and Volume Properties
  Accessible surface: 656.432  Positive charged surface: 471.63  Negative charged surface: 184.802  Volume: 408.125
  Hydrophobic surface: 611.072  Hydrophilic surface: 45.36
 
 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:


MMs02301970
NCID-ZINC01665812