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CHEMSTAR-ZINC04066754

 MMsINC code: MMs01095403
Type: Tautomer
Formula: C21H24N2O4
SMILES:   O(C(=O)C1C(C(C(OCC)=O)C(N=C1C)=C)c1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C21H24N2O4/c1-5-26-20(24)17-12(3)23-13(4)18(21(25)27-6-2)19(17)15-11-22-16-10-8-7-9-14(15)16/h7-11,17-19,22H,3,5-6H2,1-2,4H3/t17-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -3.71219  SlogP: 3.5983  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141849  Sterimol/B1: 3.0975  Sterimol/B2: 3.62985  Sterimol/B3: 4.93412
  Sterimol/B4: 8.56396  Sterimol/L: 16.9148 
 
 Surface and Volume Properties
  Accessible surface: 613.842  Positive charged surface: 427.089  Negative charged surface: 186.502  Volume: 357.5
  Hydrophobic surface: 473.419  Hydrophilic surface: 140.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01095399
CHEMSTAR-ZINC04066754