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ENAMINE-ZINC04033961

 MMsINC code: MMs01530848
Type: Neutral
Formula: C23H23N3O3
SMILES:   O(CC)c1cc2NC(=O)C(=Cc2cc1)C1N(N=C(C1)c1ccc(cc1)C)C(=O)C
InChI:   InChI=1/C23H23N3O3/c1-4-29-18-10-9-17-11-19(23(28)24-20(17)12-18)22-13-21(25-26(22)15(3)27)16-7-5-14(2)6-8-16/h5-12,22H,4,13H2,1-3H3,(H,24,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -5.48693  SlogP: 3.75432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571859  Sterimol/B1: 2.6556  Sterimol/B2: 3.46124  Sterimol/B3: 4.93816
  Sterimol/B4: 8.25769  Sterimol/L: 21.1347 
 
 Surface and Volume Properties
  Accessible surface: 677.191  Positive charged surface: 426.098  Negative charged surface: 251.093  Volume: 376
  Hydrophobic surface: 561.11  Hydrophilic surface: 116.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.