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


PUBCHEM-ZINC03736174

 MMsINC code: MMs03063714
Type: Ionized
Formula: C19H20BrN2O+
SMILES:   Brc1ccccc1C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C19H19BrN2O/c1-2-23-12-7-8-17-15(11-12)13-9-10-21-18(19(13)22-17)14-5-3-4-6-16(14)20/h3-8,11,18,21-22H,2,9-10H2,1H3/p+1/t18-/m1/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)=46.6332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.286 g/mol  logS: -4.96356  SlogP: 3.63347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616213  Sterimol/B1: 3.45457  Sterimol/B2: 4.41104  Sterimol/B3: 4.98169
  Sterimol/B4: 5.58762  Sterimol/L: 17.4181 
 
 Surface and Volume Properties
  Accessible surface: 594.052  Positive charged surface: 361.046  Negative charged surface: 227.477  Volume: 330.125
  Hydrophobic surface: 514.835  Hydrophilic surface: 79.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03063713
PUBCHEM-ZINC03736174