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ASINEX-ZINC04610584

 MMsINC code: MMs00355524
Type: Neutral
Formula: C26H35NO2
SMILES:   O1CCC2(CC1(CC)C)CCCN(C2)CC(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H35NO2/c1-3-24(2)19-25(16-18-29-24)15-10-17-27(20-25)21-26(28,22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,28H,3,10,15-21H2,1-2H3/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.571 g/mol  logS: -4.87617  SlogP: 5.2953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113939  Sterimol/B1: 4.04273  Sterimol/B2: 4.10628  Sterimol/B3: 4.48489
  Sterimol/B4: 7.17042  Sterimol/L: 16.4026 
 
 Surface and Volume Properties
  Accessible surface: 657.633  Positive charged surface: 458.431  Negative charged surface: 199.202  Volume: 413.625
  Hydrophobic surface: 598.363  Hydrophilic surface: 59.27
 
 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


MMs00355525
ASINEX-ZINC04610584