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IFLAB-ZINC04939918

 MMsINC code: MMs02067485
Type: Neutral
Formula: C23H24N4O4
SMILES:   O1CCN(CC1)c1nnc(cc1)-c1cc(NC(=O)c2ccc(OC)cc2OC)ccc1
InChI:   InChI=1/C23H24N4O4/c1-29-18-6-7-19(21(15-18)30-2)23(28)24-17-5-3-4-16(14-17)20-8-9-22(26-25-20)27-10-12-31-13-11-27/h3-9,14-15H,10-13H2,1-2H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -5.11564  SlogP: 3.2497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339735  Sterimol/B1: 2.45516  Sterimol/B2: 4.4771  Sterimol/B3: 5.26595
  Sterimol/B4: 8.2302  Sterimol/L: 20.8399 
 
 Surface and Volume Properties
  Accessible surface: 712.647  Positive charged surface: 513.802  Negative charged surface: 193.995  Volume: 396
  Hydrophobic surface: 601.427  Hydrophilic surface: 111.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.