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CHEMBRIDGE-ZINC04986073

 MMsINC code: MMs00819834
Type: Neutral
Formula: C24H35NO2
SMILES:   Oc1c(cc(cc1C(C)(C)C)CN(CC(O)c1ccccc1)C)C(C)(C)C
InChI:   InChI=1/C24H35NO2/c1-23(2,3)19-13-17(14-20(22(19)27)24(4,5)6)15-25(7)16-21(26)18-11-9-8-10-12-18/h8-14,21,26-27H,15-16H2,1-7H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.549 g/mol  logS: -5.872  SlogP: 5.5145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864057  Sterimol/B1: 2.2715  Sterimol/B2: 3.80993  Sterimol/B3: 4.07412
  Sterimol/B4: 9.63189  Sterimol/L: 17.4696 
 
 Surface and Volume Properties
  Accessible surface: 661.029  Positive charged surface: 449.867  Negative charged surface: 211.162  Volume: 402
  Hydrophobic surface: 513.293  Hydrophilic surface: 147.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00819835
CHEMBRIDGE-ZINC04986073