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ENAMINE-ZINC03477152

 MMsINC code: MMs01463998
Type: Neutral
Formula: C21H25N5OS
SMILES:   s1c2CCCc2c2c1nc(nc2NCCCN1CCOCC1)-c1cccnc1
InChI:   InChI=1/C21H25N5OS/c1-5-16-17(6-1)28-21-18(16)20(23-8-3-9-26-10-12-27-13-11-26)24-19(25-21)15-4-2-7-22-14-15/h2,4,7,14H,1,3,5-6,8-13H2,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=95.8879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.531 g/mol  logS: -5.05264  SlogP: 3.37614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029729  Sterimol/B1: 3.15946  Sterimol/B2: 3.16564  Sterimol/B3: 3.51264
  Sterimol/B4: 11.5721  Sterimol/L: 17.1965 
 
 Surface and Volume Properties
  Accessible surface: 682.107  Positive charged surface: 520.832  Negative charged surface: 150.204  Volume: 382.5
  Hydrophobic surface: 608.722  Hydrophilic surface: 73.385
 
 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


MMs01463999
ENAMINE-ZINC03477152