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ENAMINE-ZINC03236328

 MMsINC code: MMs01322137
Type: Neutral
Formula: C21H21N3O3
SMILES:   O(C(=O)c1ccccc1NC(=O)c1ccc(-n2nc(cc2C)C)cc1)CC
InChI:   InChI=1/C21H21N3O3/c1-4-27-21(26)18-7-5-6-8-19(18)22-20(25)16-9-11-17(12-10-16)24-15(3)13-14(2)23-24/h5-13H,4H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=115.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.8445  SlogP: 3.91814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525648  Sterimol/B1: 2.52449  Sterimol/B2: 3.04232  Sterimol/B3: 5.12287
  Sterimol/B4: 9.81293  Sterimol/L: 18.4667 
 
 Surface and Volume Properties
  Accessible surface: 663.126  Positive charged surface: 402.404  Negative charged surface: 260.723  Volume: 353.875
  Hydrophobic surface: 563.001  Hydrophilic surface: 100.125
 
 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.