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PUBCHEM-ZINC06417010

 MMsINC code: MMs03718069
Type: Neutral
Formula: C23H23N3O3
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2C)CC(O)c1ccccc1
InChI:   InChI=1/C23H23N3O3/c1-14-22-17(16-9-5-6-10-18(16)24-22)11-19-23(29)25(13-21(28)26(14)19)12-20(27)15-7-3-2-4-8-15/h2-10,14,19-20,24,27H,11-13H2,1H3/t14-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.1597  SlogP: 2.74897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491275  Sterimol/B1: 2.34833  Sterimol/B2: 2.37566  Sterimol/B3: 4.86072
  Sterimol/B4: 8.6674  Sterimol/L: 18.9474 
 
 Surface and Volume Properties
  Accessible surface: 634.98  Positive charged surface: 375.053  Negative charged surface: 254.757  Volume: 371.5
  Hydrophobic surface: 497.491  Hydrophilic surface: 137.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.