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ENAMINE-ZINC03427499

 MMsINC code: MMs01435446
Type: Neutral
Formula: C21H26N4OS
SMILES:   s1cc(c2c1nc(nc2NCC(C)C)CN1CCOCC1)-c1ccccc1
InChI:   InChI=1/C21H26N4OS/c1-15(2)12-22-20-19-17(16-6-4-3-5-7-16)14-27-21(19)24-18(23-20)13-25-8-10-26-11-9-25/h3-7,14-15H,8-13H2,1-2H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=106.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.532 g/mol  logS: -5.81227  SlogP: 4.5248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973157  Sterimol/B1: 2.09798  Sterimol/B2: 2.54559  Sterimol/B3: 5.06812
  Sterimol/B4: 10.7096  Sterimol/L: 16.6291 
 
 Surface and Volume Properties
  Accessible surface: 632.044  Positive charged surface: 438.82  Negative charged surface: 188.466  Volume: 371.25
  Hydrophobic surface: 542.545  Hydrophilic surface: 89.499
 
 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


MMs01435447
ENAMINE-ZINC03427499