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IBS-ZINC02296819

 MMsINC code: MMs01826567
Type: Neutral
Formula: C28H33NO2
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C(O)CN(C(CCc1ccccc1)C)CC=C
InChI:   InChI=1/C28H33NO2/c1-3-20-29(23(2)14-15-24-10-6-4-7-11-24)21-28(30)26-16-18-27(19-17-26)31-22-25-12-8-5-9-13-25/h3-13,16-19,23,28,30H,1,14-15,20-22H2,2H3/t23-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.577 g/mol  logS: -5.72665  SlogP: 6.17017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534315  Sterimol/B1: 2.09168  Sterimol/B2: 4.58983  Sterimol/B3: 5.98656
  Sterimol/B4: 6.37664  Sterimol/L: 24.1023 
 
 Surface and Volume Properties
  Accessible surface: 761.347  Positive charged surface: 450.116  Negative charged surface: 311.23  Volume: 445.25
  Hydrophobic surface: 660.294  Hydrophilic surface: 101.053
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01826568
IBS-ZINC02296819