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ENAMINE-ZINC03456571

 MMsINC code: MMs01454352
Type: Neutral
Formula: C22H28N4OS
SMILES:   s1c2nc(nc(NCCc3ccc(OC)cc3)c2c(C)c1C)CN1CCCC1
InChI:   InChI=1/C22H28N4OS/c1-15-16(2)28-22-20(15)21(24-19(25-22)14-26-12-4-5-13-26)23-11-10-17-6-8-18(27-3)9-7-17/h6-9H,4-5,10-14H2,1-3H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.559 g/mol  logS: -5.26965  SlogP: 4.83351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761379  Sterimol/B1: 2.43057  Sterimol/B2: 3.3059  Sterimol/B3: 4.50178
  Sterimol/B4: 11.7117  Sterimol/L: 18.187 
 
 Surface and Volume Properties
  Accessible surface: 710.166  Positive charged surface: 495.84  Negative charged surface: 208.945  Volume: 398.375
  Hydrophobic surface: 646.881  Hydrophilic surface: 63.285
 
 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


MMs01454353
ENAMINE-ZINC03456571