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


CHEMBRIDGE-ZINC00283920

 MMsINC code: MMs00601148
Type: Ionized
Formula: C16H28NO2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C16H27NO2/c1-11(2)15-7-6-13(5)8-16(15)19-10-14(18)9-17-12(3)4/h6-8,11-12,14,17-18H,9-10H2,1-5H3/p+1/t14-/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)=50.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.405 g/mol  logS: -3.29452  SlogP: 1.82992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551966  Sterimol/B1: 2.04926  Sterimol/B2: 3.19508  Sterimol/B3: 4.0849
  Sterimol/B4: 9.04782  Sterimol/L: 15.7568 
 
 Surface and Volume Properties
  Accessible surface: 573.751  Positive charged surface: 424.23  Negative charged surface: 149.521  Volume: 299
  Hydrophobic surface: 452.486  Hydrophilic surface: 121.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00601147
CHEMBRIDGE-ZINC00283920