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PUBCHEM-ZINC05980412

 MMsINC code: MMs03475707
Type: Neutral
Formula: C22H27N3OS
SMILES:   S=C(Nc1ccc(OCC)cc1)N(CC1CCC=CC1)Cc1cccnc1
InChI:   InChI=1/C22H27N3OS/c1-2-26-21-12-10-20(11-13-21)24-22(27)25(16-18-7-4-3-5-8-18)17-19-9-6-14-23-15-19/h3-4,6,9-15,18H,2,5,7-8,16-17H2,1H3,(H,24,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.544 g/mol  logS: -4.67318  SlogP: 5.302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767762  Sterimol/B1: 3.78249  Sterimol/B2: 4.20726  Sterimol/B3: 4.50712
  Sterimol/B4: 8.96171  Sterimol/L: 17.4057 
 
 Surface and Volume Properties
  Accessible surface: 670.208  Positive charged surface: 446.916  Negative charged surface: 223.292  Volume: 385.875
  Hydrophobic surface: 543.471  Hydrophilic surface: 126.737
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.