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IBS-ZINC02447401

 MMsINC code: MMs01867352
Type: Neutral
Formula: C22H23N3O5
SMILES:   O(CC(O)Cn1cnc(C(=O)NCc2ccccc2)c1C(OC)=O)c1ccccc1
InChI:   InChI=1/C22H23N3O5/c1-29-22(28)20-19(21(27)23-12-16-8-4-2-5-9-16)24-15-25(20)13-17(26)14-30-18-10-6-3-7-11-18/h2-11,15,17,26H,12-14H2,1H3,(H,23,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.12689  SlogP: 2.5724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463757  Sterimol/B1: 2.26496  Sterimol/B2: 3.8858  Sterimol/B3: 4.06579
  Sterimol/B4: 7.59134  Sterimol/L: 22.531 
 
 Surface and Volume Properties
  Accessible surface: 719.552  Positive charged surface: 480.417  Negative charged surface: 239.135  Volume: 390.125
  Hydrophobic surface: 589.46  Hydrophilic surface: 130.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.