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NIH-ZINC04040190

 MMsINC code: MMs02528582
Type: Tautomer
Formula: C24H28N4O6
SMILES:   O1CCN(CC1)CCN1C(C(C(=O)c2c(C)c([nH]c2C)C(OC)=O)=C(O)C1=O)c1c
ccnc1
InChI:   InChI=1/C24H28N4O6/c1-14-17(15(2)26-19(14)24(32)33-3)21(29)18-20(16-5-4-6-25-13-16)28(23(31)22(18)30)8-7-27-9-11-34-12-10-27/h4-6,13,20,26,30H,7-12H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.51 g/mol  logS: -2.24556  SlogP: 1.81914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127152  Sterimol/B1: 4.88757  Sterimol/B2: 5.47785  Sterimol/B3: 5.76256
  Sterimol/B4: 6.99528  Sterimol/L: 18.5037 
 
 Surface and Volume Properties
  Accessible surface: 742.716  Positive charged surface: 543.423  Negative charged surface: 199.294  Volume: 433
  Hydrophobic surface: 547.191  Hydrophilic surface: 195.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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:


MMs02528581
NIH-ZINC04040190