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IBS-ZINC06754690

 MMsINC code: MMs01967449
Type: Neutral
Formula: C17H15ClN2O
SMILES:   Clc1cc(NC(=O)c2cc3c([nH]c(C)c3C)cc2)ccc1
InChI:   InChI=1/C17H15ClN2O/c1-10-11(2)19-16-7-6-12(8-15(10)16)17(21)20-14-5-3-4-13(18)9-14/h3-9,19H,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.773 g/mol  logS: -4.85292  SlogP: 4.69044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160029  Sterimol/B1: 2.55756  Sterimol/B2: 2.85292  Sterimol/B3: 3.66024
  Sterimol/B4: 6.87604  Sterimol/L: 16.912 
 
 Surface and Volume Properties
  Accessible surface: 534.478  Positive charged surface: 267.253  Negative charged surface: 261.924  Volume: 282.75
  Hydrophobic surface: 468.417  Hydrophilic surface: 66.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.