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PUBCHEM-ZINC05139658

 MMsINC code: MMs03211604
Type: Neutral
Formula: C19H22N2S
SMILES:   S1c2c(N(c3c1cccc3)C1CCN(CC1)CC)cccc2
InChI:   InChI=1/C19H22N2S/c1-2-20-13-11-15(12-14-20)21-16-7-3-5-9-18(16)22-19-10-6-4-8-17(19)21/h3-10,15H,2,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.465 g/mol  logS: -4.51768  SlogP: 4.7736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916812  Sterimol/B1: 3.01059  Sterimol/B2: 4.08217  Sterimol/B3: 5.51668
  Sterimol/B4: 6.69115  Sterimol/L: 14.8696 
 
 Surface and Volume Properties
  Accessible surface: 540.176  Positive charged surface: 345.121  Negative charged surface: 195.055  Volume: 313.25
  Hydrophobic surface: 481.385  Hydrophilic surface: 58.791
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03211605
PUBCHEM-ZINC05139658