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PUBCHEM-ZINC03726532

 MMsINC code: MMs03058594
Type: Neutral
Formula: C19H26N2S
SMILES:   s1cc(cc1C(N1CCNCC1)c1ccc(cc1)C(C)C)C
InChI:   InChI=1/C19H26N2S/c1-14(2)16-4-6-17(7-5-16)19(18-12-15(3)13-22-18)21-10-8-20-9-11-21/h4-7,12-14,19-20H,8-11H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.497 g/mol  logS: -4.41151  SlogP: 4.27002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121508  Sterimol/B1: 2.25078  Sterimol/B2: 3.80818  Sterimol/B3: 4.15009
  Sterimol/B4: 10.4879  Sterimol/L: 13.8591 
 
 Surface and Volume Properties
  Accessible surface: 585.204  Positive charged surface: 418.37  Negative charged surface: 166.834  Volume: 331
  Hydrophobic surface: 513.784  Hydrophilic surface: 71.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03058595
PUBCHEM-ZINC03726532