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IBS-ZINC06658759

 MMsINC code: MMs01959549
Type: Neutral
Formula: C23H28N4O4
SMILES:   O(C)c1ccc(N2CC(CC2=O)C(=O)NC(C(C)C)C(=O)NCc2ccncc2)cc1
InChI:   InChI=1/C23H28N4O4/c1-15(2)21(23(30)25-13-16-8-10-24-11-9-16)26-22(29)17-12-20(28)27(14-17)18-4-6-19(31-3)7-5-18/h4-11,15,17,21H,12-14H2,1-3H3,(H,25,30)(H,26,29)/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.501 g/mol  logS: -2.90425  SlogP: 2.1667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810396  Sterimol/B1: 2.24524  Sterimol/B2: 3.08275  Sterimol/B3: 6.75842
  Sterimol/B4: 9.05954  Sterimol/L: 20.3782 
 
 Surface and Volume Properties
  Accessible surface: 729.844  Positive charged surface: 517.267  Negative charged surface: 212.577  Volume: 409.5
  Hydrophobic surface: 576.626  Hydrophilic surface: 153.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.