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ENAMINE-ZINC03338124

 MMsINC code: MMs01381227
Type: Neutral
Formula: C23H21N3O3
SMILES:   O=C1N(CC(=O)Nc2c3c(ccc2)cccc3)C(=O)NC1(C)c1ccc(cc1)C
InChI:   InChI=1/C23H21N3O3/c1-15-10-12-17(13-11-15)23(2)21(28)26(22(29)25-23)14-20(27)24-19-9-5-7-16-6-3-4-8-18(16)19/h3-13H,14H2,1-2H3,(H,24,27)(H,25,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -6.47783  SlogP: 3.86542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909971  Sterimol/B1: 2.12498  Sterimol/B2: 3.10969  Sterimol/B3: 4.8283
  Sterimol/B4: 8.94173  Sterimol/L: 16.7016 
 
 Surface and Volume Properties
  Accessible surface: 652.137  Positive charged surface: 365.421  Negative charged surface: 276.165  Volume: 369.375
  Hydrophobic surface: 522.066  Hydrophilic surface: 130.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.