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


PUBCHEM-ZINC05934915

MMsINC code: MMs03452481

Type: Ionized
Formula: C21H25N2O2+
SMILES:   O1C2CC(=O)N3C4C5(C6[NH+](CC(C(C24)C6)CC1)CC5)c1c3cccc1
InChI:   InChI=1/C21H24N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-4,12-13,16-17,19-20H,5-11H2/p+1/t12-,13+,16+,17+,19+,20+,21-/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)=110.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.443 g/mol  logS: -2.89053  SlogP: 0.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207303  Sterimol/B1: 3.44624  Sterimol/B2: 4.53605  Sterimol/B3: 4.68308
  Sterimol/B4: 6.07693  Sterimol/L: 13.4155 
 
 Surface and Volume Properties
  Accessible surface: 504.26  Positive charged surface: 386.68  Negative charged surface: 117.58  Volume: 323.375
  Hydrophobic surface: 439.14  Hydrophilic surface: 65.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 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:


MMs03452480
PUBCHEM-ZINC05934915