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


NCID-ZINC06017857

 MMsINC code: MMs02517249
Type: Neutral
Formula: C20H24BrNO3
SMILES:   BrC1C2Oc3c4C25CCN(C(Cc4ccc3O)C5(O)CC1)CC1CC1
InChI:   InChI=1/C20H24BrNO3/c21-13-5-6-20(24)15-9-12-3-4-14(23)17-16(12)19(20,18(13)25-17)7-8-22(15)10-11-1-2-11/h3-4,11,13,15,18,23-24H,1-2,5-10H2/t13-,15-,18-,19+,20+/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)=291.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.32 g/mol  logS: -3.51075  SlogP: 3.13967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243497  Sterimol/B1: 2.8101  Sterimol/B2: 3.47127  Sterimol/B3: 5.5591
  Sterimol/B4: 8.78266  Sterimol/L: 13.7426 
 
 Surface and Volume Properties
  Accessible surface: 550.265  Positive charged surface: 359.252  Negative charged surface: 191.013  Volume: 334
  Hydrophobic surface: 352.326  Hydrophilic surface: 197.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02517250
NCID-ZINC06017857