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


PUBCHEM-ZINC06412424

 MMsINC code: MMs03715608
Type: Ionized
Formula: C20H28NO+
SMILES:   OC(CC)C[NH+](Cc1c2c(c3CCCCc3c1)cccc2)C
InChI:   InChI=1/C20H27NO/c1-3-17(22)14-21(2)13-16-12-15-8-4-5-9-18(15)20-11-7-6-10-19(16)20/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3/p+1/t17-/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)=62.6965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.45 g/mol  logS: -5.3125  SlogP: 2.77054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062242  Sterimol/B1: 2.69123  Sterimol/B2: 4.34442  Sterimol/B3: 4.72953
  Sterimol/B4: 5.85346  Sterimol/L: 16.9768 
 
 Surface and Volume Properties
  Accessible surface: 581.605  Positive charged surface: 429.624  Negative charged surface: 141.966  Volume: 329.875
  Hydrophobic surface: 503.422  Hydrophilic surface: 78.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03715607
PUBCHEM-ZINC06412424