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


NCID-ZINC05542599

 MMsINC code: MMs02472729
Type: Neutral
Formula: C23H21BrN4O4
SMILES:   BrC=1NC(=O)c2ncn(c2N=1)C1OC(Oc2ccc(cc2)C)C(Oc2ccc(cc2)C)C1
InChI:   InChI=1/C23H21BrN4O4/c1-13-3-7-15(8-4-13)30-17-11-18(32-22(17)31-16-9-5-14(2)6-10-16)28-12-25-19-20(28)26-23(24)27-21(19)29/h3-10,12,17-18,22H,11H2,1-2H3,(H,26,27,29)/t17-,18+,22-/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)=104.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.349 g/mol  logS: -7.19534  SlogP: 4.49284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878208  Sterimol/B1: 2.47516  Sterimol/B2: 3.3473  Sterimol/B3: 5.29413
  Sterimol/B4: 12.0221  Sterimol/L: 17.6138 
 
 Surface and Volume Properties
  Accessible surface: 745.851  Positive charged surface: 395.525  Negative charged surface: 350.326  Volume: 416.875
  Hydrophobic surface: 630.487  Hydrophilic surface: 115.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.