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ASINEX-ZINC04400575

 MMsINC code: MMs00333033
Type: Neutral
Formula: C20H27N3OS
SMILES:   s1c2c(nc1N(C(=O)C1CCCCC1)CCN1CCCC1)cccc2
InChI:   InChI=1/C20H27N3OS/c24-19(16-8-2-1-3-9-16)23(15-14-22-12-6-7-13-22)20-21-17-10-4-5-11-18(17)25-20/h4-5,10-11,16H,1-3,6-9,12-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -5.07262  SlogP: 4.3054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601649  Sterimol/B1: 2.96525  Sterimol/B2: 3.57381  Sterimol/B3: 3.69544
  Sterimol/B4: 9.18282  Sterimol/L: 15.127 
 
 Surface and Volume Properties
  Accessible surface: 610.778  Positive charged surface: 435.514  Negative charged surface: 175.264  Volume: 355.75
  Hydrophobic surface: 576.106  Hydrophilic surface: 34.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00333034
ASINEX-ZINC04400575