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ASINEX-ZINC04828443

 MMsINC code: MMs00375088
Type: Ionized
Formula: C28H30NO3+
SMILES:   O1c2c(cccc2)C(C(C[NH+]2CCOCC2)=C1c1ccc(OCC)cc1)c1ccccc1
InChI:   InChI=1/C28H29NO3/c1-2-31-23-14-12-22(13-15-23)28-25(20-29-16-18-30-19-17-29)27(21-8-4-3-5-9-21)24-10-6-7-11-26(24)32-28/h3-15,27H,2,16-20H2,1H3/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.552 g/mol  logS: -6.47323  SlogP: 3.936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210381  Sterimol/B1: 4.22478  Sterimol/B2: 5.14637  Sterimol/B3: 6.73969
  Sterimol/B4: 7.2884  Sterimol/L: 16.8815 
 
 Surface and Volume Properties
  Accessible surface: 718.92  Positive charged surface: 500.418  Negative charged surface: 218.502  Volume: 442.25
  Hydrophobic surface: 664.947  Hydrophilic surface: 53.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00375087
ASINEX-ZINC04828443