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IBS-ZINC05451286

 MMsINC code: MMs01948039
Type: Neutral
Formula: C22H17ClN2O2
SMILES:   Clc1ccc(cc1)-c1c[nH]nc1-c1ccc(OCc2ccccc2)cc1O
InChI:   InChI=1/C22H17ClN2O2/c23-17-8-6-16(7-9-17)20-13-24-25-22(20)19-11-10-18(12-21(19)26)27-14-15-4-2-1-3-5-15/h1-13,26H,14H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.843 g/mol  logS: -6.8331  SlogP: 5.9481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060768  Sterimol/B1: 3.44507  Sterimol/B2: 3.45536  Sterimol/B3: 5.77122
  Sterimol/B4: 6.8658  Sterimol/L: 17.5179 
 
 Surface and Volume Properties
  Accessible surface: 646.49  Positive charged surface: 337.748  Negative charged surface: 308.742  Volume: 353.75
  Hydrophobic surface: 515  Hydrophilic surface: 131.49
 
 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.