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CHEMDIV-ZINC00184226

 MMsINC code: MMs00836584
Type: Neutral
Formula: C21H15ClN2O
SMILES:   Clc1ccc(cc1)-c1nc([nH]c1-c1ccccc1)-c1cc(O)ccc1
InChI:   InChI=1/C21H15ClN2O/c22-17-11-9-15(10-12-17)20-19(14-5-2-1-3-6-14)23-21(24-20)16-7-4-8-18(25)13-16/h1-13,25H,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.817 g/mol  logS: -7.83746  SlogP: 5.7697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361983  Sterimol/B1: 2.79801  Sterimol/B2: 2.8671  Sterimol/B3: 3.22619
  Sterimol/B4: 9.55837  Sterimol/L: 15.4505 
 
 Surface and Volume Properties
  Accessible surface: 594.646  Positive charged surface: 300.453  Negative charged surface: 294.193  Volume: 325.875
  Hydrophobic surface: 523.592  Hydrophilic surface: 71.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.