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


NCID-ZINC01667053

 MMsINC code: MMs02303187
Type: Ionized
Formula: C19H26NO2+
SMILES:   O(C)c1ccc(cc1)C(O)C([NH2+]CCCC)c1ccccc1
InChI:   InChI=1/C19H25NO2/c1-3-4-14-20-18(15-8-6-5-7-9-15)19(21)16-10-12-17(22-2)13-11-16/h5-13,18-21H,3-4,14H2,1-2H3/p+1/t18-,19+/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)=65.1835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.422 g/mol  logS: -3.76093  SlogP: 3.0244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843285  Sterimol/B1: 3.75948  Sterimol/B2: 3.7837  Sterimol/B3: 3.78776
  Sterimol/B4: 6.55364  Sterimol/L: 18.4084 
 
 Surface and Volume Properties
  Accessible surface: 597.695  Positive charged surface: 442.579  Negative charged surface: 155.116  Volume: 327.875
  Hydrophobic surface: 516.257  Hydrophilic surface: 81.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02303186
NCID-ZINC01667053