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ENAMINE-ZINC03550796

 MMsINC code: MMs01503415
Type: Neutral
Formula: C21H21N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)NCc1ccccc1
InChI:   InChI=1/C21H21N3O3/c1-15-20(16(2)24(23-15)18-11-7-4-8-12-18)21(26)27-14-19(25)22-13-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=91.9056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.48777  SlogP: 3.22874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371218  Sterimol/B1: 2.23836  Sterimol/B2: 3.72508  Sterimol/B3: 4.29139
  Sterimol/B4: 7.77487  Sterimol/L: 21.4139 
 
 Surface and Volume Properties
  Accessible surface: 681.786  Positive charged surface: 391.19  Negative charged surface: 290.596  Volume: 357.25
  Hydrophobic surface: 574.435  Hydrophilic surface: 107.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.