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AURORAFEINCHEMIE-ZINC02193326

 MMsINC code: MMs00452016
Type: Neutral
Formula: C22H37NO2
SMILES:   O(CCCCC)c1ccc(cc1)C(O)(CCN(C)C)C1CCCCC1
InChI:   InChI=1/C22H37NO2/c1-4-5-9-18-25-21-14-12-20(13-15-21)22(24,16-17-23(2)3)19-10-7-6-8-11-19/h12-15,19,24H,4-11,16-18H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.543 g/mol  logS: -5.03973  SlogP: 5.2867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753439  Sterimol/B1: 2.88251  Sterimol/B2: 5.24978  Sterimol/B3: 5.91549
  Sterimol/B4: 7.60074  Sterimol/L: 18.2386 
 
 Surface and Volume Properties
  Accessible surface: 680.83  Positive charged surface: 558.393  Negative charged surface: 122.437  Volume: 386.625
  Hydrophobic surface: 627.409  Hydrophilic surface: 53.421
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00452017
AURORAFEINCHEMIE-ZINC02193326