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ENAMINE-ZINC03398148

 MMsINC code: MMs01418336
Type: Neutral
Formula: C19H22N4OS
SMILES:   s1cccc1-c1nc(NCCCN2CCOCC2)c2c(n1)cccc2
InChI:   InChI=1/C19H22N4OS/c1-2-6-16-15(5-1)18(22-19(21-16)17-7-3-14-25-17)20-8-4-9-23-10-12-24-13-11-23/h1-3,5-7,14H,4,8-13H2,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=70.4661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -4.94149  SlogP: 3.4925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227192  Sterimol/B1: 2.51583  Sterimol/B2: 2.83436  Sterimol/B3: 3.44206
  Sterimol/B4: 11.329  Sterimol/L: 16.8311 
 
 Surface and Volume Properties
  Accessible surface: 634.751  Positive charged surface: 421.815  Negative charged surface: 207.4  Volume: 344.125
  Hydrophobic surface: 575.799  Hydrophilic surface: 58.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01418337
ENAMINE-ZINC03398148