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


NCID-ZINC06041354

 MMsINC code: MMs02519567
Type: Neutral
Formula: C30H28BrN3O5
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)/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)=134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 590.474 g/mol  logS: -6.63475  SlogP: 5.43397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28918  Sterimol/B1: 5.32611  Sterimol/B2: 5.8  Sterimol/B3: 5.81562
  Sterimol/B4: 7.25922  Sterimol/L: 17.3228 
 
 Surface and Volume Properties
  Accessible surface: 773.514  Positive charged surface: 411.526  Negative charged surface: 359.242  Volume: 507.75
  Hydrophobic surface: 589.556  Hydrophilic surface: 183.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02519568
NCID-ZINC06041354