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PUBCHEM-ZINC03730527

 MMsINC code: MMs03060798
Type: Neutral
Formula: C18H24N2S
SMILES:   s1c(ccc1CC)C(N1CCNCC1)c1cc(ccc1)C
InChI:   InChI=1/C18H24N2S/c1-3-16-7-8-17(21-16)18(20-11-9-19-10-12-20)15-6-4-5-14(2)13-15/h4-8,13,18-19H,3,9-12H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.47 g/mol  logS: -3.73576  SlogP: 3.70899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197078  Sterimol/B1: 3.6388  Sterimol/B2: 5.11836  Sterimol/B3: 5.14345
  Sterimol/B4: 7.52636  Sterimol/L: 13.08 
 
 Surface and Volume Properties
  Accessible surface: 564.535  Positive charged surface: 411.349  Negative charged surface: 153.187  Volume: 315.25
  Hydrophobic surface: 509.893  Hydrophilic surface: 54.642
 
 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


MMs03060799
PUBCHEM-ZINC03730527