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


FDA-ZINC00001267

 MMsINC code: MMs01724872
Type: Ionized
Formula: C14H20NO2+
SMILES:   O(C(=O)C(C1[NH2+]CCCC1)c1ccccc1)C
InChI:   InChI=1/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/p+1/t12-,13+/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)=32.2044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.319 g/mol  logS: -2.19934  SlogP: 1.0591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170927  Sterimol/B1: 2.14179  Sterimol/B2: 3.66582  Sterimol/B3: 3.89183
  Sterimol/B4: 8.59127  Sterimol/L: 11.847 
 
 Surface and Volume Properties
  Accessible surface: 478.002  Positive charged surface: 360.49  Negative charged surface: 117.512  Volume: 247
  Hydrophobic surface: 426.486  Hydrophilic surface: 51.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01724871
FDA-ZINC00001267