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PUBCHEM-ZINC03679310

 MMsINC code: MMs03040513
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(CCC)c1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C21H22N2O3/c1-2-11-26-14-9-7-13(8-10-14)19-20-16(12-18(23-19)21(24)25)15-5-3-4-6-17(15)22-20/h3-10,18-19,22-23H,2,11-12H2,1H3,(H,24,25)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -4.09517  SlogP: 3.74047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766234  Sterimol/B1: 2.92034  Sterimol/B2: 4.56008  Sterimol/B3: 4.92305
  Sterimol/B4: 6.96179  Sterimol/L: 17.8322 
 
 Surface and Volume Properties
  Accessible surface: 618.518  Positive charged surface: 383.505  Negative charged surface: 229.636  Volume: 338.625
  Hydrophobic surface: 462.691  Hydrophilic surface: 155.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.