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


FDA-ZINC03830681

 MMsINC code: MMs01726604
Type: Ionized
Formula: C16H24NO+
SMILES:   Oc1cc2c(CC3CCCCCC2(C)C3[NH3+])cc1
InChI:   InChI=1/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/p+1/t12-,15+,16-/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)=113.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.374 g/mol  logS: -3.1595  SlogP: 2.39677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221003  Sterimol/B1: 2.0309  Sterimol/B2: 3.80229  Sterimol/B3: 4.95722
  Sterimol/B4: 5.97735  Sterimol/L: 12.5796 
 
 Surface and Volume Properties
  Accessible surface: 445.107  Positive charged surface: 345.599  Negative charged surface: 99.5079  Volume: 262.375
  Hydrophobic surface: 338.588  Hydrophilic surface: 106.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01726603
FDA-ZINC03830681