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CHEMBRIDGE-ZINC04980315

 MMsINC code: MMs00817776
Type: Neutral
Formula: C19H24N2OS
SMILES:   S(C)c1ccc(cc1)CN1CCN(CC1)c1cc(OC)ccc1
InChI:   InChI=1/C19H24N2OS/c1-22-18-5-3-4-17(14-18)21-12-10-20(11-13-21)15-16-6-8-19(23-2)9-7-16/h3-9,14H,10-13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.48 g/mol  logS: -4.1987  SlogP: 4.0057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547294  Sterimol/B1: 2.47179  Sterimol/B2: 3.38365  Sterimol/B3: 4.02395
  Sterimol/B4: 7.75629  Sterimol/L: 17.6654 
 
 Surface and Volume Properties
  Accessible surface: 604.743  Positive charged surface: 413.716  Negative charged surface: 191.027  Volume: 331.5
  Hydrophobic surface: 532.416  Hydrophilic surface: 72.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00817777
CHEMBRIDGE-ZINC04980315