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CHEMDIV-ZINC06743833

 MMsINC code: MMs01008487
Type: Neutral
Formula: C28H33NO2
SMILES:   O1CCN(CC1)CC(C(O)(CCc1ccccc1)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C28H33NO2/c1-23-12-14-26(15-13-23)28(30,17-16-24-8-4-2-5-9-24)27(25-10-6-3-7-11-25)22-29-18-20-31-21-19-29/h2-15,27,30H,16-22H2,1H3/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.577 g/mol  logS: -5.55426  SlogP: 5.24289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199644  Sterimol/B1: 2.1607  Sterimol/B2: 3.67485  Sterimol/B3: 5.46286
  Sterimol/B4: 11.4192  Sterimol/L: 14.7068 
 
 Surface and Volume Properties
  Accessible surface: 713.934  Positive charged surface: 496.01  Negative charged surface: 217.924  Volume: 437.5
  Hydrophobic surface: 683.173  Hydrophilic surface: 30.761
 
 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: 1
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Ions/Tautomers related molecules


MMs01008488
CHEMDIV-ZINC06743833