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PUBCHEM-ZINC03702987

 MMsINC code: MMs03049756
Type: Neutral
Formula: C19H26N2OS
SMILES:   s1c(ccc1CC)C1NCCc2c1ccc(OCCN(C)C)c2
InChI:   InChI=1/C19H26N2OS/c1-4-16-6-8-18(23-16)19-17-7-5-15(22-12-11-21(2)3)13-14(17)9-10-20-19/h5-8,13,19-20H,4,9-12H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.496 g/mol  logS: -3.34725  SlogP: 3.58144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843865  Sterimol/B1: 2.37569  Sterimol/B2: 2.8152  Sterimol/B3: 4.79851
  Sterimol/B4: 10.1106  Sterimol/L: 16.1211 
 
 Surface and Volume Properties
  Accessible surface: 624.222  Positive charged surface: 485.932  Negative charged surface: 138.29  Volume: 339.25
  Hydrophobic surface: 571.982  Hydrophilic surface: 52.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03049757
PUBCHEM-ZINC03702987