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IFLAB-ZINC04247763

 MMsINC code: MMs02028680
Type: Neutral
Formula: C26H26N2O3
SMILES:   O1CCN(CC1)C(c1c2c(n(O)c1-c1ccccc1)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C26H26N2O3/c1-30-21-13-11-20(12-14-21)25(27-15-17-31-18-16-27)24-22-9-5-6-10-23(22)28(29)26(24)19-7-3-2-4-8-19/h2-14,25,29H,15-18H2,1H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -5.66563  SlogP: 5.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.533334  Sterimol/B1: 3.77199  Sterimol/B2: 3.82398  Sterimol/B3: 7.55051
  Sterimol/B4: 8.0895  Sterimol/L: 15.0401 
 
 Surface and Volume Properties
  Accessible surface: 665.16  Positive charged surface: 454.273  Negative charged surface: 209.519  Volume: 410.625
  Hydrophobic surface: 595.942  Hydrophilic surface: 69.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02028681
IFLAB-ZINC04247763