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COMGENEX-ZINC04707496

 MMsINC code: MMs01153248
Type: Neutral
Formula: C19H26N2OS
SMILES:   s1ccc(C)c1CN(Cc1ccccc1)C(=O)CNC(CC)C
InChI:   InChI=1/C19H26N2OS/c1-4-16(3)20-12-19(22)21(13-17-8-6-5-7-9-17)14-18-15(2)10-11-23-18/h5-11,16,20H,4,12-14H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.496 g/mol  logS: -3.78319  SlogP: 4.50622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776698  Sterimol/B1: 2.55237  Sterimol/B2: 4.32771  Sterimol/B3: 4.3952
  Sterimol/B4: 9.36457  Sterimol/L: 13.714 
 
 Surface and Volume Properties
  Accessible surface: 601.87  Positive charged surface: 368.742  Negative charged surface: 233.128  Volume: 344.875
  Hydrophobic surface: 511.735  Hydrophilic surface: 90.135
 
 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


MMs01153249
COMGENEX-ZINC04707496