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PUBCHEM-ZINC03168840

 MMsINC code: MMs03004491
Type: Neutral
Formula: C22H22N2O3
SMILES:   OC(C#Cc1ccccc1)(CNC(Cc1c2c([nH]c1)cccc2)C(O)=O)C
InChI:   InChI=1/C22H22N2O3/c1-22(27,12-11-16-7-3-2-4-8-16)15-24-20(21(25)26)13-17-14-23-19-10-6-5-9-18(17)19/h2-10,14,20,23-24,27H,13,15H2,1H3,(H,25,26)/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -4.2934  SlogP: 2.55588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144813  Sterimol/B1: 2.31975  Sterimol/B2: 5.68711  Sterimol/B3: 5.99043
  Sterimol/B4: 6.97221  Sterimol/L: 16.3269 
 
 Surface and Volume Properties
  Accessible surface: 659.834  Positive charged surface: 390.444  Negative charged surface: 265.981  Volume: 361.375
  Hydrophobic surface: 478.954  Hydrophilic surface: 180.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03004492
PUBCHEM-ZINC03168840