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KEYORGANICS-ZINC04118498

 MMsINC code: MMs02125138
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(CC)c1ccc(cc1)C(=O)CC(NCCc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C22H24N2O4/c1-2-28-17-9-7-15(8-10-17)21(25)13-20(22(26)27)23-12-11-16-14-24-19-6-4-3-5-18(16)19/h3-10,14,20,23-24H,2,11-13H2,1H3,(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -3.83135  SlogP: 3.42487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276395  Sterimol/B1: 3.21895  Sterimol/B2: 3.88866  Sterimol/B3: 4.20534
  Sterimol/B4: 7.84313  Sterimol/L: 21.0535 
 
 Surface and Volume Properties
  Accessible surface: 689.186  Positive charged surface: 432.147  Negative charged surface: 252.75  Volume: 372.375
  Hydrophobic surface: 496.396  Hydrophilic surface: 192.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules: no related molecules available.