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IBS-ZINC01825113

 MMsINC code: MMs01777561
Type: Neutral
Formula: C23H33NO
SMILES:   O(C(C)C)c1ccc(cc1)C(C(C)C)CCNC(C)c1ccccc1
InChI:   InChI=1/C23H33NO/c1-17(2)23(21-11-13-22(14-12-21)25-18(3)4)15-16-24-19(5)20-9-7-6-8-10-20/h6-14,17-19,23-24H,15-16H2,1-5H3/t19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.523 g/mol  logS: -5.73419  SlogP: 6.0498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773802  Sterimol/B1: 3.18974  Sterimol/B2: 3.22632  Sterimol/B3: 4.54546
  Sterimol/B4: 9.53168  Sterimol/L: 18.3792 
 
 Surface and Volume Properties
  Accessible surface: 673.876  Positive charged surface: 451.125  Negative charged surface: 222.751  Volume: 381.75
  Hydrophobic surface: 559.874  Hydrophilic surface: 114.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01777562
IBS-ZINC01825113