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


NCID-ZINC01729104

 MMsINC code: MMs02352265
Type: Neutral
Formula: C16H15BrN2O
SMILES:   Brc1cc2c3c(cccc3)c(nc2cc1)NCCCO
InChI:   InChI=1/C16H15BrN2O/c17-11-6-7-15-14(10-11)12-4-1-2-5-13(12)16(19-15)18-8-3-9-20/h1-2,4-7,10,20H,3,8-9H2,(H,18,19)

Download   format file 
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)=62.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.213 g/mol  logS: -5.04864  SlogP: 3.9448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115346  Sterimol/B1: 2.37376  Sterimol/B2: 2.3769  Sterimol/B3: 2.94857
  Sterimol/B4: 9.00791  Sterimol/L: 16.3063 
 
 Surface and Volume Properties
  Accessible surface: 537.852  Positive charged surface: 280.603  Negative charged surface: 240.642  Volume: 282.125
  Hydrophobic surface: 452.461  Hydrophilic surface: 85.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.