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CHEMBRIDGE-ZINC00448291

 MMsINC code: MMs00617942
Type: Neutral
Formula: C20H25NO2
SMILES:   O(CC(O)CN1CCc2c(C1)cccc2)c1ccc(cc1C)C
InChI:   InChI=1/C20H25NO2/c1-15-7-8-20(16(2)11-15)23-14-19(22)13-21-10-9-17-5-3-4-6-18(17)12-21/h3-8,11,19,22H,9-10,12-14H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -3.71677  SlogP: 3.36781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366369  Sterimol/B1: 2.50608  Sterimol/B2: 3.934  Sterimol/B3: 4.35135
  Sterimol/B4: 5.24107  Sterimol/L: 19.1783 
 
 Surface and Volume Properties
  Accessible surface: 612.1  Positive charged surface: 410.411  Negative charged surface: 201.689  Volume: 328.125
  Hydrophobic surface: 565.664  Hydrophilic surface: 46.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00617943
CHEMBRIDGE-ZINC00448291