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


PUBCHEM-ZINC03688162

 MMsINC code: MMs03042539
Type: Ionized
Formula: C21H24N3O+
SMILES:   O(C)c1c(cccc1C)-c1[nH]c2c(cc(cc2)C#N)c1CCCC[NH3+]
InChI:   InChI=1/C21H23N3O/c1-14-6-5-8-17(21(14)25-2)20-16(7-3-4-11-22)18-12-15(13-23)9-10-19(18)24-20/h5-6,8-10,12,24H,3-4,7,11,22H2,1-2H3/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)=58.7581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.443 g/mol  logS: -4.73728  SlogP: 3.58817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939765  Sterimol/B1: 3.34291  Sterimol/B2: 3.68368  Sterimol/B3: 3.84472
  Sterimol/B4: 9.49845  Sterimol/L: 14.4478 
 
 Surface and Volume Properties
  Accessible surface: 630.759  Positive charged surface: 443.436  Negative charged surface: 182.606  Volume: 352.5
  Hydrophobic surface: 449.189  Hydrophilic surface: 181.57
 
 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:


MMs03042538
PUBCHEM-ZINC03688162