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ANALYTICONDISCOVERY-ZINC05397166

 MMsINC code: MMs00035973
Type: Neutral
Formula: C26H27NO3
SMILES:   O1C2C(OCC2OCc2ccccc2)C(NCc2ccc(cc2)-c2ccccc2)C1
InChI:   InChI=1/C26H27NO3/c1-3-7-20(8-4-1)16-28-24-18-30-25-23(17-29-26(24)25)27-15-19-11-13-22(14-12-19)21-9-5-2-6-10-21/h1-14,23-27H,15-18H2/t23-,24+,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.506 g/mol  logS: -6.04526  SlogP: 4.7276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331323  Sterimol/B1: 2.90029  Sterimol/B2: 2.92298  Sterimol/B3: 4.85868
  Sterimol/B4: 6.25754  Sterimol/L: 23.56 
 
 Surface and Volume Properties
  Accessible surface: 733.336  Positive charged surface: 455.408  Negative charged surface: 265.856  Volume: 404.125
  Hydrophobic surface: 681.544  Hydrophilic surface: 51.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00035974
ANALYTICONDISCOVERY-ZINC05397166