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


PUBCHEM-ZINC05922282

 MMsINC code: MMs03444488
Type: Ionized
Formula: C20H28NO+
SMILES:   OC(CCC[NH2+]C(CC)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H27NO/c1-3-17(2)21-16-10-15-20(22,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,17,21-22H,3,10,15-16H2,1-2H3/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)=56.8937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.45 g/mol  logS: -3.92608  SlogP: 3.3761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839352  Sterimol/B1: 3.54289  Sterimol/B2: 4.23063  Sterimol/B3: 5.0878
  Sterimol/B4: 6.33017  Sterimol/L: 16.1501 
 
 Surface and Volume Properties
  Accessible surface: 613.196  Positive charged surface: 418.248  Negative charged surface: 194.948  Volume: 333.625
  Hydrophobic surface: 529.614  Hydrophilic surface: 83.582
 
 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:


MMs03444487
PUBCHEM-ZINC05922282