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ENAMINE-ZINC06831419

 MMsINC code: MMs01701187
Type: Neutral
Formula: C17H27N3OS
SMILES:   S=C(Nc1ccc(cc1)CC)NCC(N1CCOCC1)(C)C
InChI:   InChI=1/C17H27N3OS/c1-4-14-5-7-15(8-6-14)19-16(22)18-13-17(2,3)20-9-11-21-12-10-20/h5-8H,4,9-13H2,1-3H3,(H2,18,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.489 g/mol  logS: -4.47776  SlogP: 2.64617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724147  Sterimol/B1: 3.52662  Sterimol/B2: 3.7384  Sterimol/B3: 4.25508
  Sterimol/B4: 5.78266  Sterimol/L: 17.52 
 
 Surface and Volume Properties
  Accessible surface: 590.515  Positive charged surface: 416.503  Negative charged surface: 174.012  Volume: 325.5
  Hydrophobic surface: 444.617  Hydrophilic surface: 145.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01701188
ENAMINE-ZINC06831419