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


VITASM-ZINC04703990

 MMsINC code: MMs03958680
Type: Neutral
Formula: C18H21BrN2O
SMILES:   Brc1cc(ccc1)C(=O)Nc1ccc(cc1)CN(CC)CC
InChI:   InChI=1/C18H21BrN2O/c1-3-21(4-2)13-14-8-10-17(11-9-14)20-18(22)15-6-5-7-16(19)12-15/h5-12H,3-4,13H2,1-2H3,(H,20,22)

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)=73.7005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.283 g/mol  logS: -4.97113  SlogP: 4.8096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043375  Sterimol/B1: 2.28782  Sterimol/B2: 3.12371  Sterimol/B3: 4.93966
  Sterimol/B4: 6.09563  Sterimol/L: 17.4304 
 
 Surface and Volume Properties
  Accessible surface: 603.242  Positive charged surface: 328.304  Negative charged surface: 274.938  Volume: 325.875
  Hydrophobic surface: 513.653  Hydrophilic surface: 89.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03958681
VITASM-ZINC04703990