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IBS-ZINC02587106

 MMsINC code: MMs01869554
Type: Tautomer
Formula: C24H28N2O4
SMILES:   O(CCC)c1ccc(cc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C24H28N2O4/c1-4-16-30-19-12-10-17(11-13-19)21-20(22(27)18-8-6-5-7-9-18)23(28)24(29)26(21)15-14-25(2)3/h5-13,21,27H,4,14-16H2,1-3H3/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.33985  SlogP: 3.5542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136323  Sterimol/B1: 3.54552  Sterimol/B2: 5.0161  Sterimol/B3: 5.46145
  Sterimol/B4: 10.9675  Sterimol/L: 16.797 
 
 Surface and Volume Properties
  Accessible surface: 715.656  Positive charged surface: 505.4  Negative charged surface: 210.256  Volume: 408.125
  Hydrophobic surface: 591.179  Hydrophilic surface: 124.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01869552
IBS-ZINC02587106