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PUBCHEM-ZINC03642734

 MMsINC code: MMs03031949
Type: Neutral
Formula: C20H24N2S
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCCCC1)cccc2
InChI:   InChI=1/C20H24N2S/c1-6-13-21(14-7-1)15-8-16-22-17-9-2-4-11-19(17)23-20-12-5-3-10-18(20)22/h2-5,9-12H,1,6-8,13-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.492 g/mol  logS: -4.59401  SlogP: 5.1653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739247  Sterimol/B1: 2.41126  Sterimol/B2: 3.25503  Sterimol/B3: 3.93454
  Sterimol/B4: 9.89736  Sterimol/L: 14.8956 
 
 Surface and Volume Properties
  Accessible surface: 582.274  Positive charged surface: 387.262  Negative charged surface: 195.012  Volume: 329.5
  Hydrophobic surface: 537.594  Hydrophilic surface: 44.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03031950
PUBCHEM-ZINC03642734