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PUBCHEM-ZINC00245386

 MMsINC code: MMs02645057
Type: Neutral
Formula: C18H24N4OS
SMILES:   S=C(Nc1ccc(OCC)cc1)NCC(N(C)C)c1cccnc1
InChI:   InChI=1/C18H24N4OS/c1-4-23-16-9-7-15(8-10-16)21-18(24)20-13-17(22(2)3)14-6-5-11-19-12-14/h5-12,17H,4,13H2,1-3H3,(H2,20,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.483 g/mol  logS: -3.43007  SlogP: 3.1651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294397  Sterimol/B1: 3.1742  Sterimol/B2: 3.75125  Sterimol/B3: 4.80159
  Sterimol/B4: 6.09721  Sterimol/L: 19.0609 
 
 Surface and Volume Properties
  Accessible surface: 638.062  Positive charged surface: 460.587  Negative charged surface: 177.475  Volume: 345.5
  Hydrophobic surface: 513.687  Hydrophilic surface: 124.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02645058
PUBCHEM-ZINC00245386