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


ENAMINE-ZINC06650992

 MMsINC code: MMs01691834
Type: Neutral
Formula: C15H19BrN2O
SMILES:   Brc1cc2c([nH]cc2CNC2CCC(O)CC2)cc1
InChI:   InChI=1/C15H19BrN2O/c16-11-1-6-15-14(7-11)10(9-18-15)8-17-12-2-4-13(19)5-3-12/h1,6-7,9,12-13,17-19H,2-5,8H2/t12-,13-

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)=28.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.234 g/mol  logS: -3.25905  SlogP: 3.5899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589743  Sterimol/B1: 2.95631  Sterimol/B2: 3.64482  Sterimol/B3: 4.64955
  Sterimol/B4: 6.26911  Sterimol/L: 15.1564 
 
 Surface and Volume Properties
  Accessible surface: 532.015  Positive charged surface: 305.097  Negative charged surface: 221.909  Volume: 280.5
  Hydrophobic surface: 416.258  Hydrophilic surface: 115.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01691835
ENAMINE-ZINC06650992