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


PUBCHEM-ZINC01343487

 MMsINC code: MMs02798118
Type: Neutral
Formula: C17H22BrN3O3
SMILES:   Brc1ccc(NC(=O)N2CCCC2C(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C17H22BrN3O3/c18-12-5-7-13(8-6-12)20-17(23)21-9-1-4-15(21)16(22)19-11-14-3-2-10-24-14/h5-8,14-15H,1-4,9-11H2,(H,19,22)(H,20,23)/t14-,15+/m1/s1

Download   format file 
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)=64.8165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.285 g/mol  logS: -3.83256  SlogP: 2.7406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677517  Sterimol/B1: 2.5219  Sterimol/B2: 4.36839  Sterimol/B3: 5.98572
  Sterimol/B4: 7.49789  Sterimol/L: 16.6542 
 
 Surface and Volume Properties
  Accessible surface: 637.129  Positive charged surface: 402.954  Negative charged surface: 234.174  Volume: 337.5
  Hydrophobic surface: 567.928  Hydrophilic surface: 69.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.