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CHEMBRIDGE-ZINC02882351

 MMsINC code: MMs00734481
Type: Neutral
Formula: C21H15Cl2N3O2
SMILES:   Clc1cc(Cl)cc(C(=O)Nc2ccc(cc2)-c2[nH]c3c(n2)cccc3)c1OC
InChI:   InChI=1/C21H15Cl2N3O2/c1-28-19-15(10-13(22)11-16(19)23)21(27)24-14-8-6-12(7-9-14)20-25-17-4-2-3-5-18(17)26-20/h2-11H,1H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.276 g/mol  logS: -7.97919  SlogP: 5.7976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00831935  Sterimol/B1: 2.35942  Sterimol/B2: 2.8595  Sterimol/B3: 3.23571
  Sterimol/B4: 8.12356  Sterimol/L: 20.2498 
 
 Surface and Volume Properties
  Accessible surface: 652.486  Positive charged surface: 317.993  Negative charged surface: 334.493  Volume: 360.625
  Hydrophobic surface: 582.537  Hydrophilic surface: 69.949
 
 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.