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TOSLAB-ZINC04740264

 MMsINC code: MMs03949000
Type: Neutral
Formula: C24H28N2O2
SMILES:   O(CC)c1ccc(\N=C/2\c3cc(cc4c3N(C\2=O)C(CC4C)(C)C)CC)cc1
InChI:   InChI=1/C24H28N2O2/c1-6-16-12-19-15(3)14-24(4,5)26-22(19)20(13-16)21(23(26)27)25-17-8-10-18(11-9-17)28-7-2/h8-13,15H,6-7,14H2,1-5H3/b25-21+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -6.77537  SlogP: 5.40087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663972  Sterimol/B1: 2.29932  Sterimol/B2: 2.76308  Sterimol/B3: 4.57393
  Sterimol/B4: 8.81047  Sterimol/L: 17.2391 
 
 Surface and Volume Properties
  Accessible surface: 642.014  Positive charged surface: 429.369  Negative charged surface: 212.645  Volume: 384.375
  Hydrophobic surface: 486.031  Hydrophilic surface: 155.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.