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NCID-ZINC01641562

 MMsINC code: MMs02283543
Type: Neutral
Formula: C25H35NO2
SMILES:   O(C)c1ccc(cc1)C(C(CC)c1cc(CN2CCCCC2)c(O)cc1)CC
InChI:   InChI=1/C25H35NO2/c1-4-23(19-9-12-22(28-3)13-10-19)24(5-2)20-11-14-25(27)21(17-20)18-26-15-7-6-8-16-26/h9-14,17,23-24,27H,4-8,15-16,18H2,1-3H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.56 g/mol  logS: -6.25109  SlogP: 6.3405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151744  Sterimol/B1: 4.01144  Sterimol/B2: 4.54129  Sterimol/B3: 4.66226
  Sterimol/B4: 7.35149  Sterimol/L: 15.1216 
 
 Surface and Volume Properties
  Accessible surface: 627.984  Positive charged surface: 486.455  Negative charged surface: 141.529  Volume: 410.875
  Hydrophobic surface: 536.436  Hydrophilic surface: 91.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02283544
NCID-ZINC01641562