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


CHEMBRIDGE-ZINC04872864

 MMsINC code: MMs00808167
Type: Neutral
Formula: C18H22BrN3O2
SMILES:   Brc1ccc(OCC(O)CN2CCN(CC2)c2ncccc2)cc1
InChI:   InChI=1/C18H22BrN3O2/c19-15-4-6-17(7-5-15)24-14-16(23)13-21-9-11-22(12-10-21)18-3-1-2-8-20-18/h1-8,16,23H,9-14H2/t16-/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)=138.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.297 g/mol  logS: -3.14471  SlogP: 2.406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241939  Sterimol/B1: 3.32524  Sterimol/B2: 3.48841  Sterimol/B3: 3.64213
  Sterimol/B4: 4.79342  Sterimol/L: 21.8146 
 
 Surface and Volume Properties
  Accessible surface: 645.168  Positive charged surface: 406.198  Negative charged surface: 238.97  Volume: 344.5
  Hydrophobic surface: 574.369  Hydrophilic surface: 70.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00808168
CHEMBRIDGE-ZINC04872864