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IFLAB-ZINC05256393

 MMsINC code: MMs02086028
Type: Neutral
Formula: C23H23N3O5
SMILES:   O1c2cc(NC(=O)N3CCn4c(ccc4)C3c3ccc(OC)cc3OC)ccc2OC1
InChI:   InChI=1/C23H23N3O5/c1-28-16-6-7-17(20(13-16)29-2)22-18-4-3-9-25(18)10-11-26(22)23(27)24-15-5-8-19-21(12-15)31-14-30-19/h3-9,12-13,22H,10-11,14H2,1-2H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -3.55285  SlogP: 4.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252987  Sterimol/B1: 1.969  Sterimol/B2: 2.53316  Sterimol/B3: 8.43372
  Sterimol/B4: 10.691  Sterimol/L: 16.6518 
 
 Surface and Volume Properties
  Accessible surface: 672.482  Positive charged surface: 502.041  Negative charged surface: 170.441  Volume: 387.25
  Hydrophobic surface: 568.29  Hydrophilic surface: 104.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.