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NCID-ZINC01629563

 MMsINC code: MMs02275080
Type: Neutral
Formula: C22H20N2O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1C(CC3C)C(=O)N(C1=O)c1ccccc1
InChI:   InChI=1/C22H20N2O3/c1-12-10-16-19(22(26)24(21(16)25)13-6-4-3-5-7-13)20-18(12)15-11-14(27-2)8-9-17(15)23-20/h3-9,11-12,16,19,23H,10H2,1-2H3/t12-,16+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -4.8716  SlogP: 3.9569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159247  Sterimol/B1: 2.40516  Sterimol/B2: 3.2989  Sterimol/B3: 6.16764
  Sterimol/B4: 7.26668  Sterimol/L: 16.178 
 
 Surface and Volume Properties
  Accessible surface: 579.914  Positive charged surface: 367.496  Negative charged surface: 207.727  Volume: 337.625
  Hydrophobic surface: 489.896  Hydrophilic surface: 90.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.