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PUBCHEM-ZINC03726156

 MMsINC code: MMs03058308
Type: Neutral
Formula: C18H24N2S
SMILES:   s1cc(cc1C(N1CCNCC1)c1ccc(cc1)CC)C
InChI:   InChI=1/C18H24N2S/c1-3-15-4-6-16(7-5-15)18(17-12-14(2)13-21-17)20-10-8-19-9-11-20/h4-7,12-13,18-19H,3,8-11H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.47 g/mol  logS: -3.89629  SlogP: 3.70899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123945  Sterimol/B1: 3.8875  Sterimol/B2: 3.89565  Sterimol/B3: 5.92837
  Sterimol/B4: 6.63613  Sterimol/L: 14.5517 
 
 Surface and Volume Properties
  Accessible surface: 562.572  Positive charged surface: 400.024  Negative charged surface: 162.548  Volume: 312.5
  Hydrophobic surface: 508.327  Hydrophilic surface: 54.245
 
 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


MMs03058309
PUBCHEM-ZINC03726156