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


CHEMBRIDGE-ZINC04867321

 MMsINC code: MMs00805736
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(CC(O)C[NH+]1C(CCCC1C)C)c1ccccc1C
InChI:   InChI=1/C17H27NO2/c1-13-7-4-5-10-17(13)20-12-16(19)11-18-14(2)8-6-9-15(18)3/h4-5,7,10,14-16,19H,6,8-9,11-12H2,1-3H3/p+1/t14-,15-,16-/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)=62.9161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -2.67526  SlogP: 1.58052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617755  Sterimol/B1: 2.07211  Sterimol/B2: 2.48434  Sterimol/B3: 4.69966
  Sterimol/B4: 6.82995  Sterimol/L: 16.5166 
 
 Surface and Volume Properties
  Accessible surface: 553.368  Positive charged surface: 402.968  Negative charged surface: 150.399  Volume: 308.375
  Hydrophobic surface: 490.501  Hydrophilic surface: 62.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00805735
CHEMBRIDGE-ZINC04867321