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


IBS-ZINC02299244

 MMsINC code: MMs01827082
Type: Ionized
Formula: C23H28N3O2+
SMILES:   O(C)c1cc2c([nH]cc2C(=O)C[NH+]2CCN(CC2)c2cccc(C)c2C)cc1
InChI:   InChI=1/C23H27N3O2/c1-16-5-4-6-22(17(16)2)26-11-9-25(10-12-26)15-23(27)20-14-24-21-8-7-18(28-3)13-19(20)21/h4-8,13-14,24H,9-12,15H2,1-3H3/p+1

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)=129.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.496 g/mol  logS: -4.40855  SlogP: 2.38114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639557  Sterimol/B1: 2.41444  Sterimol/B2: 4.63036  Sterimol/B3: 5.72826
  Sterimol/B4: 6.32977  Sterimol/L: 19.8317 
 
 Surface and Volume Properties
  Accessible surface: 676.596  Positive charged surface: 475.24  Negative charged surface: 195.005  Volume: 387.625
  Hydrophobic surface: 573.099  Hydrophilic surface: 103.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01827081
IBS-ZINC02299244