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


IBS-ZINC05206395

 MMsINC code: MMs01930017
Type: Neutral
Formula: C15H24BrN3O3
SMILES:   Brc1cc(cc(OC)c1OCC(=O)N)CNCCCN(C)C
InChI:   InChI=1/C15H24BrN3O3/c1-19(2)6-4-5-18-9-11-7-12(16)15(13(8-11)21-3)22-10-14(17)20/h7-8,18H,4-6,9-10H2,1-3H3,(H2,17,20)

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)=70.9638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.279 g/mol  logS: -2.69475  SlogP: 1.6295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03815  Sterimol/B1: 2.46488  Sterimol/B2: 4.23749  Sterimol/B3: 4.89861
  Sterimol/B4: 6.6456  Sterimol/L: 20.1481 
 
 Surface and Volume Properties
  Accessible surface: 636.179  Positive charged surface: 477.549  Negative charged surface: 158.63  Volume: 333.25
  Hydrophobic surface: 491.846  Hydrophilic surface: 144.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01930018
IBS-ZINC05206395