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IBS-ZINC02098023

 MMsINC code: MMs01784144
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(C(C)C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C22H24N2O4/c1-14(2)28-17-10-8-15(9-11-17)21(25)24-20(22(26)27-3)12-16-13-23-19-7-5-4-6-18(16)19/h4-11,13-14,20,23H,12H2,1-3H3,(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.76325  SlogP: 3.46917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849001  Sterimol/B1: 3.47996  Sterimol/B2: 4.8202  Sterimol/B3: 6.54292
  Sterimol/B4: 6.75101  Sterimol/L: 17.3399 
 
 Surface and Volume Properties
  Accessible surface: 686.05  Positive charged surface: 437.693  Negative charged surface: 244.346  Volume: 373.25
  Hydrophobic surface: 540.253  Hydrophilic surface: 145.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.