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


PUBCHEM-ZINC06117310

 MMsINC code: MMs03546312
Type: Ionized
Formula: C20H24NO+
SMILES:   O(C1c2c(CCc3c1cccc3)cccc2)C1CCC[NH2+]C1
InChI:   InChI=1/C20H23NO/c1-3-9-18-15(6-1)11-12-16-7-2-4-10-19(16)20(18)22-17-8-5-13-21-14-17/h1-4,6-7,9-10,17,20-21H,5,8,11-14H2/p+1/t17-/m0/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)=82.3631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.418 g/mol  logS: -4.40971  SlogP: 2.71244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276948  Sterimol/B1: 2.52564  Sterimol/B2: 4.09269  Sterimol/B3: 4.10732
  Sterimol/B4: 9.94663  Sterimol/L: 11.8735 
 
 Surface and Volume Properties
  Accessible surface: 529.096  Positive charged surface: 381.927  Negative charged surface: 147.169  Volume: 311.5
  Hydrophobic surface: 475.646  Hydrophilic surface: 53.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03546311
PUBCHEM-ZINC06117310