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PUBCHEM-ZINC03726531

 MMsINC code: MMs03058592
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2928 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: 0.123371  Sterimol/B1: 3.21077  Sterimol/B2: 4.90966  Sterimol/B3: 5.87589
  Sterimol/B4: 6.08004  Sterimol/L: 14.2488 
 
 Surface and Volume Properties
  Accessible surface: 555.195  Positive charged surface: 373.781  Negative charged surface: 181.413  Volume: 314.875
  Hydrophobic surface: 483.276  Hydrophilic surface: 71.919
 
 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


MMs03058593
PUBCHEM-ZINC03726531