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ENAMINE-ZINC02620813

 MMsINC code: MMs01255220
Type: Neutral
Formula: C20H25N5OS
SMILES:   s1c2nc(nc(NCCCN3CCOCC3)c2c(C)c1C)-c1cccnc1
InChI:   InChI=1/C20H25N5OS/c1-14-15(2)27-20-17(14)19(22-7-4-8-25-9-11-26-12-10-25)23-18(24-20)16-5-3-6-21-13-16/h3,5-6,13H,4,7-12H2,1-2H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.52 g/mol  logS: -4.95291  SlogP: 3.50434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284942  Sterimol/B1: 2.98092  Sterimol/B2: 3.49821  Sterimol/B3: 3.61609
  Sterimol/B4: 11.1306  Sterimol/L: 17.1819 
 
 Surface and Volume Properties
  Accessible surface: 670.776  Positive charged surface: 487.334  Negative charged surface: 172.64  Volume: 373.375
  Hydrophobic surface: 597.329  Hydrophilic surface: 73.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01255221
ENAMINE-ZINC02620813