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NCID-ZINC05106373

 MMsINC code: MMs02442421
Type: Neutral
Formula: C23H22N2O3
SMILES:   O1C2C(CC1=O)CCN(C(=O)c1ccccc1)C2Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H22N2O3/c26-21-13-16-10-11-25(23(27)15-6-2-1-3-7-15)20(22(16)28-21)12-17-14-24-19-9-5-4-8-18(17)19/h1-9,14,16,20,22,24H,10-13H2/t16-,20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -4.41016  SlogP: 3.55677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181939  Sterimol/B1: 2.30414  Sterimol/B2: 3.99555  Sterimol/B3: 4.05917
  Sterimol/B4: 9.35597  Sterimol/L: 14.3015 
 
 Surface and Volume Properties
  Accessible surface: 567.204  Positive charged surface: 343.531  Negative charged surface: 221.201  Volume: 353
  Hydrophobic surface: 433.989  Hydrophilic surface: 133.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.