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PUBCHEM-ZINC03702954

 MMsINC code: MMs03049730
Type: Neutral
Formula: C20H28N2OS
SMILES:   s1c(ccc1C)C1NCCc2c1ccc(OCCN(CC)CC)c2
InChI:   InChI=1/C20H28N2OS/c1-4-22(5-2)12-13-23-17-7-8-18-16(14-17)10-11-21-20(18)19-9-6-15(3)24-19/h6-9,14,20-21H,4-5,10-13H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.523 g/mol  logS: -3.7999  SlogP: 4.10769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582245  Sterimol/B1: 2.8229  Sterimol/B2: 3.4567  Sterimol/B3: 4.88001
  Sterimol/B4: 7.81912  Sterimol/L: 18.0161 
 
 Surface and Volume Properties
  Accessible surface: 645.699  Positive charged surface: 457.227  Negative charged surface: 188.471  Volume: 355.125
  Hydrophobic surface: 579.048  Hydrophilic surface: 66.651
 
 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


MMs03049731
PUBCHEM-ZINC03702954