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CHEMBLOCK-ZINC01440750

 MMsINC code: MMs00526535
Type: Tautomer
Formula: C23H21N3O5
SMILES:   O=C1C(C(=O)C)C(N(CCc2c3c([nH]c2C)cccc3)C1=O)c1cc([N+](=O)[O-
])ccc1
InChI:   InChI=1/C23H21N3O5/c1-13-17(18-8-3-4-9-19(18)24-13)10-11-25-21(20(14(2)27)22(28)23(25)29)15-6-5-7-16(12-15)26(30)31/h3-9,12,20-21,24H,10-11H2,1-2H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -5.22329  SlogP: 3.38029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941699  Sterimol/B1: 2.89375  Sterimol/B2: 3.79887  Sterimol/B3: 5.2587
  Sterimol/B4: 8.81403  Sterimol/L: 16.4174 
 
 Surface and Volume Properties
  Accessible surface: 618.285  Positive charged surface: 319.807  Negative charged surface: 294.021  Volume: 379.625
  Hydrophobic surface: 407.188  Hydrophilic surface: 211.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00526534
CHEMBLOCK-ZINC01440750