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IBS-ZINC01752838

 MMsINC code: MMs01772701
Type: Tautomer
Formula: C22H27N3O6
SMILES:   o1c(ccc1C)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1c(C)c([nH]c1C)
C(OC)=O
InChI:   InChI=1/C22H27N3O6/c1-11-7-8-14(31-11)18-16(20(27)21(28)25(18)10-9-24(4)5)19(26)15-12(2)17(22(29)30-6)23-13(15)3/h7-8,18,23,26H,9-10H2,1-6H3/b19-16-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.473 g/mol  logS: -3.27718  SlogP: 2.39836  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.260728  Sterimol/B1: 2.20592  Sterimol/B2: 3.86981  Sterimol/B3: 6.95441
  Sterimol/B4: 9.25955  Sterimol/L: 16.9647 
 
 Surface and Volume Properties
  Accessible surface: 686.032  Positive charged surface: 495.756  Negative charged surface: 190.276  Volume: 405.75
  Hydrophobic surface: 503.735  Hydrophilic surface: 182.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Parent related molecule:


MMs01772699
IBS-ZINC01752838