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PUBCHEM-ZINC03726530

 MMsINC code: MMs03058590
Type: Neutral
Formula: C18H24N2S
SMILES:   s1cc(cc1)C(N1CCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C18H24N2S/c1-14(2)15-3-5-16(6-4-15)18(17-7-12-21-13-17)20-10-8-19-9-11-20/h3-7,12-14,18-19H,8-11H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.47 g/mol  logS: -4.09812  SlogP: 3.9616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125935  Sterimol/B1: 3.61146  Sterimol/B2: 4.05105  Sterimol/B3: 4.12346
  Sterimol/B4: 8.29525  Sterimol/L: 14.2707 
 
 Surface and Volume Properties
  Accessible surface: 553.393  Positive charged surface: 373.973  Negative charged surface: 179.42  Volume: 312.875
  Hydrophobic surface: 481.394  Hydrophilic surface: 71.999
 
 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


MMs03058591
PUBCHEM-ZINC03726530