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


NCID-ZINC06041354

 MMsINC code: MMs02519568
Type: Ionized
Formula: C30H27BrN3O5-
SMILES:   Brc1[nH]c2c(cccc2)c1CC1(N(Cc2ccccc2)C(=O)CC1)C(=O)NC(CC(=O)[
O-])c1ccc(O)cc1
InChI:   InChI=1/C30H28BrN3O5/c31-28-23(22-8-4-5-9-24(22)32-28)17-30(15-14-26(36)34(30)18-19-6-2-1-3-7-19)29(39)33-25(16-27(37)38)20-10-12-21(35)13-11-20/h1-13,25,32,35H,14-18H2,(H,33,39)(H,37,38)/p-1/t25-,30-/m1/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)=65.8135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 589.466 g/mol  logS: -6.8952  SlogP: 4.09927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301035  Sterimol/B1: 3.94825  Sterimol/B2: 4.90934  Sterimol/B3: 6.51873
  Sterimol/B4: 9.56689  Sterimol/L: 16.6401 
 
 Surface and Volume Properties
  Accessible surface: 754.106  Positive charged surface: 370.604  Negative charged surface: 380.713  Volume: 513.25
  Hydrophobic surface: 587.296  Hydrophilic surface: 166.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02519567
NCID-ZINC06041354