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CHEMDIV-ZINC05153227

 MMsINC code: MMs00993540
Type: Neutral
Formula: C26H29NO2
SMILES:   O1CCN(CC1)CC(C(O)(c1cc(ccc1)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H29NO2/c1-21-9-8-14-24(19-21)26(28,23-12-6-3-7-13-23)25(22-10-4-2-5-11-22)20-27-15-17-29-18-16-27/h2-14,19,25,28H,15-18,20H2,1H3/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.523 g/mol  logS: -5.29102  SlogP: 4.65842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309986  Sterimol/B1: 2.54216  Sterimol/B2: 3.28707  Sterimol/B3: 6.13247
  Sterimol/B4: 9.40157  Sterimol/L: 13.4153 
 
 Surface and Volume Properties
  Accessible surface: 642.433  Positive charged surface: 444.554  Negative charged surface: 197.879  Volume: 402.25
  Hydrophobic surface: 615.931  Hydrophilic surface: 26.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs00993541
CHEMDIV-ZINC05153227