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NIH-ZINC06498986

 MMsINC code: MMs02537995
Type: Tautomer
Formula: C23H29N3O6
SMILES:   o1cccc1C1N(CCN(CC)CC)C(=O)C(O)=C1C(=O)c1c(C)c([nH]c1C)C(OC)=
O
InChI:   InChI=1/C23H29N3O6/c1-6-25(7-2)10-11-26-19(15-9-8-12-32-15)17(21(28)22(26)29)20(27)16-13(3)18(23(30)31-5)24-14(16)4/h8-9,12,19,24,28H,6-7,10-11H2,1-5H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.5 g/mol  logS: -3.61821  SlogP: 3.02674  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168658  Sterimol/B1: 2.51781  Sterimol/B2: 4.26203  Sterimol/B3: 5.13794
  Sterimol/B4: 9.39024  Sterimol/L: 17.5216 
 
 Surface and Volume Properties
  Accessible surface: 685.882  Positive charged surface: 482.333  Negative charged surface: 203.55  Volume: 423.125
  Hydrophobic surface: 481.001  Hydrophilic surface: 204.881
 
 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:


MMs02537992
NIH-ZINC06498986