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


PUBCHEM-ZINC05929202

 MMsINC code: MMs03448251
Type: Neutral
Formula: C20H19BrN2O2
SMILES:   Brc1cc2c([nH]cc2C2Nc3c(C4OCCC24)cccc3OC)cc1
InChI:   InChI=1/C20H19BrN2O2/c1-24-17-4-2-3-12-19(17)23-18(13-7-8-25-20(12)13)15-10-22-16-6-5-11(21)9-14(15)16/h2-6,9-10,13,18,20,22-23H,7-8H2,1H3/t13-,18-,20-/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)=135.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.288 g/mol  logS: -5.07189  SlogP: 5.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163566  Sterimol/B1: 2.25624  Sterimol/B2: 2.90985  Sterimol/B3: 4.80992
  Sterimol/B4: 7.7063  Sterimol/L: 15.5832 
 
 Surface and Volume Properties
  Accessible surface: 577.503  Positive charged surface: 345.79  Negative charged surface: 228.838  Volume: 336.75
  Hydrophobic surface: 499.154  Hydrophilic surface: 78.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.