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PUBCHEM-ZINC03712249

 MMsINC code: MMs03054457
Type: Neutral
Formula: C19H26N2S
SMILES:   s1c(ccc1C)C(N1CCCNCC1)c1ccc(cc1)CC
InChI:   InChI=1/C19H26N2S/c1-3-16-6-8-17(9-7-16)19(18-10-5-15(2)22-18)21-13-4-11-20-12-14-21/h5-10,19-20H,3-4,11-14H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.497 g/mol  logS: -4.25098  SlogP: 4.09909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166678  Sterimol/B1: 2.84911  Sterimol/B2: 4.97267  Sterimol/B3: 6.24212
  Sterimol/B4: 6.7452  Sterimol/L: 14.2389 
 
 Surface and Volume Properties
  Accessible surface: 572.387  Positive charged surface: 409.408  Negative charged surface: 162.978  Volume: 330.125
  Hydrophobic surface: 527.52  Hydrophilic surface: 44.867
 
 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


MMs03054458
PUBCHEM-ZINC03712249