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IBS-ZINC02114667

 MMsINC code: MMs01788445
Type: Neutral
Formula: C26H20BrN3O2
SMILES:   Brc1cc(ccc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC(O)c1ccccc1
InChI:   InChI=1/C26H20BrN3O2/c27-18-10-6-9-17(13-18)24-25-20(19-11-4-5-12-21(19)29-25)14-22(30-24)26(32)28-15-23(31)16-7-2-1-3-8-16/h1-14,23,29,31H,15H2,(H,28,32)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.369 g/mol  logS: -7.6133  SlogP: 5.7045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334179  Sterimol/B1: 3.55045  Sterimol/B2: 3.78896  Sterimol/B3: 5.54547
  Sterimol/B4: 8.36313  Sterimol/L: 20.1416 
 
 Surface and Volume Properties
  Accessible surface: 751.002  Positive charged surface: 342.404  Negative charged surface: 391.694  Volume: 422.875
  Hydrophobic surface: 643.985  Hydrophilic surface: 107.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.