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


CHEMBRIDGE-ZINC02822495

 MMsINC code: MMs00719321
Type: Ionized
Formula: C12H19BrNO+
SMILES:   Brc1ccc(OCC[NH2+]C(CC)C)cc1
InChI:   InChI=1/C12H18BrNO/c1-3-10(2)14-8-9-15-12-6-4-11(13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3/p+1/t10-/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)=33.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.194 g/mol  logS: -3.12439  SlogP: 2.1898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1301  Sterimol/B1: 2.38304  Sterimol/B2: 2.65699  Sterimol/B3: 4.75465
  Sterimol/B4: 5.63538  Sterimol/L: 15.2851 
 
 Surface and Volume Properties
  Accessible surface: 505.564  Positive charged surface: 302.309  Negative charged surface: 203.255  Volume: 251.5
  Hydrophobic surface: 449.48  Hydrophilic surface: 56.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00719320
CHEMBRIDGE-ZINC02822495