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IBS-ZINC05450806

 MMsINC code: MMs01947554
Type: Neutral
Formula: C23H19ClN2O2
SMILES:   Clc1ccccc1COc1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C23H19ClN2O2/c1-15-22(16-7-3-2-4-8-16)23(26-25-15)19-12-11-18(13-21(19)27)28-14-17-9-5-6-10-20(17)24/h2-13,27H,14H2,1H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.87 g/mol  logS: -7.14649  SlogP: 6.25652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550391  Sterimol/B1: 3.28238  Sterimol/B2: 4.7455  Sterimol/B3: 4.83649
  Sterimol/B4: 6.31937  Sterimol/L: 18.6242 
 
 Surface and Volume Properties
  Accessible surface: 651.351  Positive charged surface: 357.139  Negative charged surface: 294.212  Volume: 370.5
  Hydrophobic surface: 544.071  Hydrophilic surface: 107.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.