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PUBCHEM-ZINC04565577

 MMsINC code: MMs03134848
Type: Neutral
Formula: C22H24N4O5
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(N=[N+]=[N-])C(NC(=O)C)C1OCc1ccccc1
InChI:   InChI=1/C22H24N4O5/c1-14(27)24-19-18(25-26-23)20-17(13-29-21(31-20)16-10-6-3-7-11-16)30-22(19)28-12-15-8-4-2-5-9-15/h2-11,17-22H,12-13H2,1H3,(H,24,27)/t17-,18-,19+,20+,21+,22+/m1/s1

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Potential Energy
Epot(MMFF94)=105.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.457 g/mol  logS: -4.10209  SlogP: 3.5878  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.081498  Sterimol/B1: 2.53859  Sterimol/B2: 2.99863  Sterimol/B3: 5.81728
  Sterimol/B4: 8.14604  Sterimol/L: 18.5593 
 
 Surface and Volume Properties
  Accessible surface: 660.747  Positive charged surface: 379.511  Negative charged surface: 281.236  Volume: 391.75
  Hydrophobic surface: 537.874  Hydrophilic surface: 122.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.