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


CHEMBRIDGE-ZINC02770311

 MMsINC code: MMs00716085
Type: Neutral
Formula: C20H25BrN2O
SMILES:   Brc1cc(ccc1)CN1CCN(CC1)Cc1ccc(OCC)cc1
InChI:   InChI=1/C20H25BrN2O/c1-2-24-20-8-6-17(7-9-20)15-22-10-12-23(13-11-22)16-18-4-3-5-19(21)14-18/h3-9,14H,2,10-13,15-16H2,1H3

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)=95.3662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.337 g/mol  logS: -4.53894  SlogP: 4.6984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605845  Sterimol/B1: 3.18567  Sterimol/B2: 3.82982  Sterimol/B3: 4.52568
  Sterimol/B4: 7.77956  Sterimol/L: 17.5165 
 
 Surface and Volume Properties
  Accessible surface: 653.295  Positive charged surface: 414.142  Negative charged surface: 239.153  Volume: 360.375
  Hydrophobic surface: 608.323  Hydrophilic surface: 44.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00716086
CHEMBRIDGE-ZINC02770311