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PUBCHEM-ZINC06912117

 MMsINC code: MMs03901718
Type: Neutral
Formula: C21H24N4OS
SMILES:   s1c2nc(nc(N3CCc4c3cccc4)c2c(C)c1C)CN1CCOCC1
InChI:   InChI=1/C21H24N4OS/c1-14-15(2)27-21-19(14)20(25-8-7-16-5-3-4-6-17(16)25)22-18(23-21)13-24-9-11-26-12-10-24/h3-6H,7-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=128.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -5.26768  SlogP: 4.10091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140988  Sterimol/B1: 3.57871  Sterimol/B2: 5.14518  Sterimol/B3: 5.26223
  Sterimol/B4: 6.93215  Sterimol/L: 15.124 
 
 Surface and Volume Properties
  Accessible surface: 637.721  Positive charged surface: 440.843  Negative charged surface: 194.441  Volume: 368
  Hydrophobic surface: 581.719  Hydrophilic surface: 56.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03901719
PUBCHEM-ZINC06912117