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PUBCHEM-ZINC04776363

 MMsINC code: MMs03169756
Type: Neutral
Formula: C22H33NO
SMILES:   O=C(NCC1(C2CCc3c(ccc(c3)C(C)C)C2(CCC1)C)C)C
InChI:   InChI=1/C22H33NO/c1-15(2)17-7-9-19-18(13-17)8-10-20-21(4,14-23-16(3)24)11-6-12-22(19,20)5/h7,9,13,15,20H,6,8,10-12,14H2,1-5H3,(H,23,24)/t20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.512 g/mol  logS: -6.55545  SlogP: 4.95637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928619  Sterimol/B1: 2.69082  Sterimol/B2: 4.33481  Sterimol/B3: 4.80106
  Sterimol/B4: 5.54222  Sterimol/L: 17.8463 
 
 Surface and Volume Properties
  Accessible surface: 593.008  Positive charged surface: 410.145  Negative charged surface: 182.863  Volume: 356.75
  Hydrophobic surface: 475.124  Hydrophilic surface: 117.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.