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


PUBCHEM-ZINC05688835

 MMsINC code: MMs03349239
Type: Ionized
Formula: C21H28N+
SMILES:   [NH+](CCCC1C=CC2=C(CCC=C2)Cc2c1cccc2)(C)C
InChI:   InChI=1/C21H27N/c1-22(2)15-7-11-18-14-13-17-8-3-4-9-19(17)16-20-10-5-6-12-21(18)20/h3,5-6,8,10,12-14,18H,4,7,9,11,15-16H2,1-2H3/p+1/b14-13-/t18-/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)=72.6271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.462 g/mol  logS: -4.4585  SlogP: 3.45377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107038  Sterimol/B1: 2.37171  Sterimol/B2: 4.03457  Sterimol/B3: 5.18938
  Sterimol/B4: 6.81709  Sterimol/L: 15.9142 
 
 Surface and Volume Properties
  Accessible surface: 583.904  Positive charged surface: 449.935  Negative charged surface: 129.857  Volume: 336.875
  Hydrophobic surface: 502.347  Hydrophilic surface: 81.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03349238
PUBCHEM-ZINC05688835