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


NCID-ZINC01754613

 MMsINC code: MMs02363999
Type: Neutral
Formula: C21H22BrNO
SMILES:   Brc1ccccc1C(=O)C1N(C1c1ccccc1)C1CCCCC1
InChI:   InChI=1/C21H22BrNO/c22-18-14-8-7-13-17(18)21(24)20-19(15-9-3-1-4-10-15)23(20)16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,19-20H,2,5-6,11-12H2/t19-,20-,23+/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)=86.6696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.317 g/mol  logS: -6.06595  SlogP: 5.4855  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146793  Sterimol/B1: 2.19438  Sterimol/B2: 4.55503  Sterimol/B3: 4.76865
  Sterimol/B4: 7.34866  Sterimol/L: 15.2279 
 
 Surface and Volume Properties
  Accessible surface: 584.477  Positive charged surface: 351.601  Negative charged surface: 232.875  Volume: 347.125
  Hydrophobic surface: 567.699  Hydrophilic surface: 16.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02364000
NCID-ZINC01754613