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NIH-ZINC06498956

 MMsINC code: MMs02537969
Type: Tautomer
Formula: C25H31N3O6
SMILES:   O(CC)c1ccc(cc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1c(C)c([nH
]c1C)C(OC)=O
InChI:   InChI=1/C25H31N3O6/c1-7-34-17-10-8-16(9-11-17)21-19(23(30)24(31)28(21)13-12-27(4)5)22(29)18-14(2)20(25(32)33-6)26-15(18)3/h8-11,21,26,29H,7,12-13H2,1-6H3/b22-19+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.538 g/mol  logS: -3.58981  SlogP: 2.89564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106574  Sterimol/B1: 2.18208  Sterimol/B2: 4.1642  Sterimol/B3: 4.8867
  Sterimol/B4: 11.1998  Sterimol/L: 18.9393 
 
 Surface and Volume Properties
  Accessible surface: 759.25  Positive charged surface: 566.374  Negative charged surface: 192.876  Volume: 449.75
  Hydrophobic surface: 570.644  Hydrophilic surface: 188.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02537966
NIH-ZINC06498956