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NCID-ZINC04744256

 MMsINC code: MMs02399882
Type: Neutral
Formula: C19H21NOS
SMILES:   S1c2c(cc(OC)cc2)\C(\c2c1cccc2)=C\CCN(C)C
InChI:   InChI=1/C19H21NOS/c1-20(2)12-6-8-15-16-7-4-5-9-18(16)22-19-11-10-14(21-3)13-17(15)19/h4-5,7-11,13H,6,12H2,1-3H3/b15-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.449 g/mol  logS: -4.07599  SlogP: 4.36049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802185  Sterimol/B1: 2.45759  Sterimol/B2: 2.50253  Sterimol/B3: 4.5493
  Sterimol/B4: 9.24596  Sterimol/L: 14.9011 
 
 Surface and Volume Properties
  Accessible surface: 571.219  Positive charged surface: 404.551  Negative charged surface: 166.668  Volume: 316.25
  Hydrophobic surface: 513.958  Hydrophilic surface: 57.261
 
 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


MMs02399883
NCID-ZINC04744256