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AURORAFEINCHEMIE-ZINC06543421

 MMsINC code: MMs00477026
Type: Neutral
Formula: C23H26N4O4
SMILES:   O(C(C(=O)Nc1ccc(cc1)CC)C)C(=O)C(NC(=O)N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H26N4O4/c1-3-15-8-10-17(11-9-15)26-21(28)14(2)31-22(29)20(27-23(24)30)12-16-13-25-19-7-5-4-6-18(16)19/h4-11,13-14,20,25H,3,12H2,1-2H3,(H,26,28)(H3,24,27,30)/t14-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.485 g/mol  logS: -5.55054  SlogP: 2.88004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409675  Sterimol/B1: 2.18632  Sterimol/B2: 3.01824  Sterimol/B3: 5.25672
  Sterimol/B4: 7.13205  Sterimol/L: 21.3415 
 
 Surface and Volume Properties
  Accessible surface: 714.909  Positive charged surface: 453.903  Negative charged surface: 258.263  Volume: 399.5
  Hydrophobic surface: 474.566  Hydrophilic surface: 240.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.