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


CHEMDIV-ZINC03660139

 MMsINC code: MMs00915621
Type: Neutral
Formula: C16H20BrN3O2
SMILES:   Brc1ccc(N2CC(CC2=O)C(=O)N2CCN(CC2)C)cc1
InChI:   InChI=1/C16H20BrN3O2/c1-18-6-8-19(9-7-18)16(22)12-10-15(21)20(11-12)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3/t12-/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)=72.2803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.259 g/mol  logS: -2.47192  SlogP: 1.576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043732  Sterimol/B1: 2.41295  Sterimol/B2: 3.7837  Sterimol/B3: 4.15423
  Sterimol/B4: 4.50311  Sterimol/L: 18.9847 
 
 Surface and Volume Properties
  Accessible surface: 562.44  Positive charged surface: 357.942  Negative charged surface: 204.497  Volume: 310.5
  Hydrophobic surface: 496.56  Hydrophilic surface: 65.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00915622
CHEMDIV-ZINC03660139