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IBS-ZINC02104420

 MMsINC code: MMs01785872
Type: Neutral
Formula: C24H23N3O5
SMILES:   O(C)c1cc(ccc1OC)C1CC(=O)c2c(nc(nc2)NC(=O)c2ccc(OC)cc2)C1
InChI:   InChI=1/C24H23N3O5/c1-30-17-7-4-14(5-8-17)23(29)27-24-25-13-18-19(26-24)10-16(11-20(18)28)15-6-9-21(31-2)22(12-15)32-3/h4-9,12-13,16H,10-11H2,1-3H3,(H,25,26,27,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.464 g/mol  logS: -5.23816  SlogP: 3.66737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573489  Sterimol/B1: 1.969  Sterimol/B2: 4.1537  Sterimol/B3: 5.3243
  Sterimol/B4: 8.93649  Sterimol/L: 21.9 
 
 Surface and Volume Properties
  Accessible surface: 725.478  Positive charged surface: 531.219  Negative charged surface: 194.259  Volume: 400.625
  Hydrophobic surface: 586.368  Hydrophilic surface: 139.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.