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PUBCHEM-ZINC06186803

 MMsINC code: MMs03587890
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)N\N=C\c1c2ncccc2ccc1
InChI:   InChI=1/C24H26N4O3/c1-24(2,3)31-23(30)27-20(15-17-9-5-4-6-10-17)22(29)28-26-16-19-12-7-11-18-13-8-14-25-21(18)19/h4-14,16,20H,15H2,1-3H3,(H,27,30)(H,28,29)/b26-16+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.41918  SlogP: 3.82087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369205  Sterimol/B1: 1.969  Sterimol/B2: 3.66529  Sterimol/B3: 5.62532
  Sterimol/B4: 7.60836  Sterimol/L: 18.8468 
 
 Surface and Volume Properties
  Accessible surface: 702.637  Positive charged surface: 458.682  Negative charged surface: 238.477  Volume: 410.75
  Hydrophobic surface: 550.96  Hydrophilic surface: 151.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.