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


PUBCHEM-ZINC04827688

 MMsINC code: MMs03176297
Type: Ionized
Formula: C17H22NO+
SMILES:   OC(C(C[NH2+]C)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21NO/c1-14(13-18-2)17(19,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,18-19H,13H2,1-2H3/p+1/t14-/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)=57.9844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.369 g/mol  logS: -3.06989  SlogP: 2.0633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208009  Sterimol/B1: 2.14195  Sterimol/B2: 3.36826  Sterimol/B3: 4.45411
  Sterimol/B4: 9.07254  Sterimol/L: 13.84 
 
 Surface and Volume Properties
  Accessible surface: 509.612  Positive charged surface: 354.728  Negative charged surface: 154.885  Volume: 285.625
  Hydrophobic surface: 423.92  Hydrophilic surface: 85.692
 
 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:


MMs03176296
PUBCHEM-ZINC04827688