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PUBCHEM-ZINC02008402

 MMsINC code: MMs02847684
Type: Neutral
Formula: C20H27NO2
SMILES:   OC1(CCN(CC1)C1C2CCCC(CC1)C2=O)c1ccccc1
InChI:   InChI=1/C20H27NO2/c22-19-15-5-4-8-17(19)18(10-9-15)21-13-11-20(23,12-14-21)16-6-2-1-3-7-16/h1-3,6-7,15,17-18,23H,4-5,8-14H2/t15-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -3.07046  SlogP: 3.4293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945885  Sterimol/B1: 2.684  Sterimol/B2: 3.40296  Sterimol/B3: 4.74359
  Sterimol/B4: 4.75911  Sterimol/L: 16.0133 
 
 Surface and Volume Properties
  Accessible surface: 532.328  Positive charged surface: 372.084  Negative charged surface: 160.244  Volume: 319.125
  Hydrophobic surface: 467.081  Hydrophilic surface: 65.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02847685
PUBCHEM-ZINC02008402