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PUBCHEM-ZINC03757326

 MMsINC code: MMs03071889
Type: Ionized
Formula: C21H20NO2-
SMILES:   O=C([O-])c1cc(nc2c1cc(cc2)C(CC)C)-c1cc(ccc1)C
InChI:   InChI=1/C21H21NO2/c1-4-14(3)15-8-9-19-17(11-15)18(21(23)24)12-20(22-19)16-7-5-6-13(2)10-16/h5-12,14H,4H2,1-3H3,(H,23,24)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.396 g/mol  logS: -7.09195  SlogP: 4.08722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409428  Sterimol/B1: 2.36248  Sterimol/B2: 3.95146  Sterimol/B3: 4.97509
  Sterimol/B4: 6.91124  Sterimol/L: 17.4253 
 
 Surface and Volume Properties
  Accessible surface: 600.87  Positive charged surface: 337.913  Negative charged surface: 252.417  Volume: 326
  Hydrophobic surface: 460.185  Hydrophilic surface: 140.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03071888
PUBCHEM-ZINC03757326