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ASINEX-ZINC00626716

MMsINC code: MMs00142840

Type: Neutral
Formula: C21H18Br2N2O
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNc1ccccc1
InChI:   InChI=1/C21H18Br2N2O/c22-14-6-8-20-18(10-14)19-11-15(23)7-9-21(19)25(20)13-17(26)12-24-16-4-2-1-3-5-16/h1-11,17,24,26H,12-13H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.196 g/mol  logS: -6.98451  SlogP: 6.0589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590498  Sterimol/B1: 3.56198  Sterimol/B2: 4.00796  Sterimol/B3: 6.40866
  Sterimol/B4: 6.58952  Sterimol/L: 17.6668 
 
 Surface and Volume Properties
  Accessible surface: 668.026  Positive charged surface: 272.143  Negative charged surface: 383.653  Volume: 377.25
  Hydrophobic surface: 625.824  Hydrophilic surface: 42.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.