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CHEMBRIDGE-ZINC00465394

 MMsINC code: MMs00624565
Type: Neutral
Formula: C21H27NO2
SMILES:   O(CC(O)CN1CCC(CC1)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H27NO2/c1-17-11-13-22(14-12-17)15-20(23)16-24-21-9-7-19(8-10-21)18-5-3-2-4-6-18/h2-10,17,20,23H,11-16H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -4.82636  SlogP: 3.8252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205795  Sterimol/B1: 2.83261  Sterimol/B2: 3.74133  Sterimol/B3: 4.21781
  Sterimol/B4: 4.59805  Sterimol/L: 21.7333 
 
 Surface and Volume Properties
  Accessible surface: 636.662  Positive charged surface: 414.9  Negative charged surface: 210.089  Volume: 344.375
  Hydrophobic surface: 566.925  Hydrophilic surface: 69.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00624566
CHEMBRIDGE-ZINC00465394