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PUBCHEM-ZINC03706666

 MMsINC code: MMs03051872
Type: Neutral
Formula: C19H26N2OS
SMILES:   s1cc(cc1C(N1CCCNCC1)c1ccccc1OCC)C
InChI:   InChI=1/C19H26N2OS/c1-3-22-17-8-5-4-7-16(17)19(18-13-15(2)14-23-18)21-11-6-9-20-10-12-21/h4-5,7-8,13-14,19-20H,3,6,9-12H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.496 g/mol  logS: -3.48651  SlogP: 3.93542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229971  Sterimol/B1: 2.40274  Sterimol/B2: 4.63523  Sterimol/B3: 6.43506
  Sterimol/B4: 7.71178  Sterimol/L: 13.6902 
 
 Surface and Volume Properties
  Accessible surface: 578.963  Positive charged surface: 412.421  Negative charged surface: 166.541  Volume: 336.625
  Hydrophobic surface: 535.881  Hydrophilic surface: 43.082
 
 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


MMs03051873
PUBCHEM-ZINC03706666