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


ENAMINE-ZINC03422572

 MMsINC code: MMs01432743
Type: Neutral
Formula: C17H18BrClN2O
SMILES:   Brc1cc(C(=O)NCC(N(C)C)c2ccccc2)c(Cl)cc1
InChI:   InChI=1/C17H18BrClN2O/c1-21(2)16(12-6-4-3-5-7-12)11-20-17(22)14-10-13(18)8-9-15(14)19/h3-10,16H,11H2,1-2H3,(H,20,22)/t16-/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)=110.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.701 g/mol  logS: -5.02148  SlogP: 4.2307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103585  Sterimol/B1: 2.29452  Sterimol/B2: 3.95857  Sterimol/B3: 5.8728
  Sterimol/B4: 6.15971  Sterimol/L: 16.4762 
 
 Surface and Volume Properties
  Accessible surface: 579.817  Positive charged surface: 284.08  Negative charged surface: 295.737  Volume: 321.625
  Hydrophobic surface: 551.558  Hydrophilic surface: 28.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01432744
ENAMINE-ZINC03422572