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


ASINEX-ZINC00847081

 MMsINC code: MMs00190712
Type: Neutral
Formula: C18H18BrN3O3
SMILES:   Brc1ccc(cc1)C1N(CCCn2ccnc2)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C18H18BrN3O3/c1-12(23)15-16(13-3-5-14(19)6-4-13)22(18(25)17(15)24)9-2-8-21-10-7-20-11-21/h3-7,10-11,15-16H,2,8-9H2,1H3/t15-,16-/m0/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)=42.8057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.264 g/mol  logS: -3.58513  SlogP: 2.7554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179588  Sterimol/B1: 2.17588  Sterimol/B2: 2.73813  Sterimol/B3: 5.8902
  Sterimol/B4: 10.6237  Sterimol/L: 14.8222 
 
 Surface and Volume Properties
  Accessible surface: 615.963  Positive charged surface: 328.469  Negative charged surface: 287.493  Volume: 342.625
  Hydrophobic surface: 476.46  Hydrophilic surface: 139.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00190713
ASINEX-ZINC00847081


MMs00190714
ASINEX-ZINC00847081


MMs00190715
ASINEX-ZINC00847081


MMs00190716
ASINEX-ZINC00847081