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PUBCHEM-ZINC03638475

 MMsINC code: MMs03030453
Type: Neutral
Formula: C19H22N2O3
SMILES:   Oc1cc(ccc1O)C(O)CNC(Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C19H22N2O3/c1-12(8-14-10-21-16-5-3-2-4-15(14)16)20-11-19(24)13-6-7-17(22)18(23)9-13/h2-7,9-10,12,19-24H,8,11H2,1H3/t12-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -2.64542  SlogP: 2.92877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136242  Sterimol/B1: 2.23979  Sterimol/B2: 4.15369  Sterimol/B3: 4.22663
  Sterimol/B4: 9.16343  Sterimol/L: 14.4718 
 
 Surface and Volume Properties
  Accessible surface: 580.776  Positive charged surface: 376.443  Negative charged surface: 201.431  Volume: 322.625
  Hydrophobic surface: 388.908  Hydrophilic surface: 191.868
 
 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


MMs03030454
PUBCHEM-ZINC03638475