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


CHEMBLOCK-ZINC00032735

 MMsINC code: MMs00485861
Type: Ionized
Formula: C16H27N3O2+2
SMILES:   O=[N+]([O-])c1cc(ccc1)C[NH2+]C1CC([NH2+]C(C1)(C)C)(C)C
InChI:   InChI=1/C16H25N3O2/c1-15(2)9-13(10-16(3,4)18-15)17-11-12-6-5-7-14(8-12)19(20)21/h5-8,13,17-18H,9-11H2,1-4H3/p+2

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)=77.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.411 g/mol  logS: -3.49499  SlogP: 1.2076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10704  Sterimol/B1: 2.56768  Sterimol/B2: 2.88271  Sterimol/B3: 4.91514
  Sterimol/B4: 6.91732  Sterimol/L: 15.3056 
 
 Surface and Volume Properties
  Accessible surface: 551.352  Positive charged surface: 348.996  Negative charged surface: 202.357  Volume: 307.125
  Hydrophobic surface: 371.878  Hydrophilic surface: 179.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs00485860
CHEMBLOCK-ZINC00032735