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


IFLAB-ZINC02451814

 MMsINC code: MMs01988683
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(CC(O)C[NH+]1CC(CCC1)C)c1ccc(cc1C)C
InChI:   InChI=1/C17H27NO2/c1-13-6-7-17(15(3)9-13)20-12-16(19)11-18-8-4-5-14(2)10-18/h6-7,9,14,16,19H,4-5,8,10-12H2,1-3H3/p+1/t14-,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)=50.9435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -2.69653  SlogP: 1.35794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401318  Sterimol/B1: 3.17121  Sterimol/B2: 3.4658  Sterimol/B3: 3.75451
  Sterimol/B4: 5.195  Sterimol/L: 17.451 
 
 Surface and Volume Properties
  Accessible surface: 573.404  Positive charged surface: 436.526  Negative charged surface: 136.878  Volume: 308.125
  Hydrophobic surface: 513.271  Hydrophilic surface: 60.133
 
 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:


MMs01988682
IFLAB-ZINC02451814