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IBS-ZINC02094787

 MMsINC code: MMs01783270
Type: Neutral
Formula: C29H25N3O5
SMILES:   O1c2cc(ccc2OC1)CN1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2c2ccc(OC)cc
2)C1=O
InChI:   InChI=1/C29H25N3O5/c1-35-19-9-7-18(8-10-19)28-27-21(20-4-2-3-5-22(20)30-27)13-23-29(34)31(15-26(33)32(23)28)14-17-6-11-24-25(12-17)37-16-36-24/h2-12,23,28,30H,13-16H2,1H3/t23-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.535 g/mol  logS: -5.80841  SlogP: 4.15217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110637  Sterimol/B1: 2.52953  Sterimol/B2: 3.08034  Sterimol/B3: 6.28316
  Sterimol/B4: 10.6674  Sterimol/L: 19.6621 
 
 Surface and Volume Properties
  Accessible surface: 757.066  Positive charged surface: 483.738  Negative charged surface: 267.328  Volume: 451
  Hydrophobic surface: 607.748  Hydrophilic surface: 149.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.