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ENAMINE-ZINC03317997

 MMsINC code: MMs01368265
Type: Neutral
Formula: C22H26N4OS
SMILES:   s1c2CCCc2c2c1nc(nc2Nc1ccc(cc1)CC)CN1CCOCC1
InChI:   InChI=1/C22H26N4OS/c1-2-15-6-8-16(9-7-15)23-21-20-17-4-3-5-18(17)28-22(20)25-19(24-21)14-26-10-12-27-13-11-26/h6-9H,2-5,10-14H2,1H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=124.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -6.04173  SlogP: 4.58451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107401  Sterimol/B1: 3.24402  Sterimol/B2: 3.80878  Sterimol/B3: 3.97462
  Sterimol/B4: 10.2633  Sterimol/L: 15.4909 
 
 Surface and Volume Properties
  Accessible surface: 665.761  Positive charged surface: 481.066  Negative charged surface: 179.827  Volume: 381.875
  Hydrophobic surface: 586.605  Hydrophilic surface: 79.156
 
 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: 0
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Ions/Tautomers related molecules


MMs01368266
ENAMINE-ZINC03317997