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


NCID-ZINC05442097

 MMsINC code: MMs02463473
Type: Ionized
Formula: C19H26NO+
SMILES:   OC(CC(c1ccccc1)c1ccccc1)C[NH2+]C(C)C
InChI:   InChI=1/C19H25NO/c1-15(2)20-14-18(21)13-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3/p+1/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)=58.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.423 g/mol  logS: -3.45857  SlogP: 2.5413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996198  Sterimol/B1: 3.61985  Sterimol/B2: 4.06067  Sterimol/B3: 5.50637
  Sterimol/B4: 5.77673  Sterimol/L: 15.5322 
 
 Surface and Volume Properties
  Accessible surface: 574.262  Positive charged surface: 383.898  Negative charged surface: 190.364  Volume: 319
  Hydrophobic surface: 500.769  Hydrophilic surface: 73.493
 
 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:


MMs02463472
NCID-ZINC05442097