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


ASINEX-ZINC00183496

 MMsINC code: MMs00087051
Type: Ionized
Formula: C16H25BrNO2+
SMILES:   Brc1cc(OC)c(OC)cc1C[NH2+]C1CCCCC1C
InChI:   InChI=1/C16H24BrNO2/c1-11-6-4-5-7-14(11)18-10-12-8-15(19-2)16(20-3)9-13(12)17/h8-9,11,14,18H,4-7,10H2,1-3H3/p+1/t11-,14-/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)=51.1437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.285 g/mol  logS: -3.96505  SlogP: 3.3748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521076  Sterimol/B1: 2.48787  Sterimol/B2: 2.53612  Sterimol/B3: 4.15118
  Sterimol/B4: 7.74472  Sterimol/L: 16.3018 
 
 Surface and Volume Properties
  Accessible surface: 566.38  Positive charged surface: 426.491  Negative charged surface: 139.889  Volume: 315.625
  Hydrophobic surface: 519.802  Hydrophilic surface: 46.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00087050
ASINEX-ZINC00183496