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PUBCHEM-ZINC02018731

 MMsINC code: MMs02854332
Type: Neutral
Formula: C21H29NO2
SMILES:   O(CCN(C)C)c1ccc(cc1)C(C(C)c1ccc(OC)cc1)C
InChI:   InChI=1/C21H29NO2/c1-16(18-6-10-20(23-5)11-7-18)17(2)19-8-12-21(13-9-19)24-15-14-22(3)4/h6-13,16-17H,14-15H2,1-5H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -4.90527  SlogP: 4.5428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817249  Sterimol/B1: 3.15966  Sterimol/B2: 3.63231  Sterimol/B3: 4.30807
  Sterimol/B4: 9.43455  Sterimol/L: 15.7611 
 
 Surface and Volume Properties
  Accessible surface: 636.217  Positive charged surface: 504.997  Negative charged surface: 131.22  Volume: 355.625
  Hydrophobic surface: 583.233  Hydrophilic surface: 52.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02854333
PUBCHEM-ZINC02018731