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PUBCHEM-ZINC05559820

 MMsINC code: MMs03307000
Type: Neutral
Formula: C21H27NO
SMILES:   OC1(C)C(C)C(N(C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27NO/c1-15-19(17-11-7-5-8-12-17)22(4)20(16(2)21(15,3)23)18-13-9-6-10-14-18/h5-16,19-20,23H,1-4H3/t15-,16-,19-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -4.10482  SlogP: 4.6286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191732  Sterimol/B1: 3.52841  Sterimol/B2: 3.63701  Sterimol/B3: 3.81508
  Sterimol/B4: 6.7433  Sterimol/L: 14.1056 
 
 Surface and Volume Properties
  Accessible surface: 543.171  Positive charged surface: 346.744  Negative charged surface: 196.427  Volume: 329.125
  Hydrophobic surface: 462.405  Hydrophilic surface: 80.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03307001
PUBCHEM-ZINC05559820