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CHEMDIV-ZINC06938212

 MMsINC code: MMs01065371
Type: Neutral
Formula: C23H26N4OS
SMILES:   S(C)c1nc(-c2ccccc2)c(cn1)C(=O)NCCCN(Cc1ccccc1)C
InChI:   InChI=1/C23H26N4OS/c1-27(17-18-10-5-3-6-11-18)15-9-14-24-22(28)20-16-25-23(29-2)26-21(20)19-12-7-4-8-13-19/h3-8,10-13,16H,9,14-15,17H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -6.31975  SlogP: 4.3838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400706  Sterimol/B1: 2.24713  Sterimol/B2: 5.49927  Sterimol/B3: 6.78617
  Sterimol/B4: 7.13727  Sterimol/L: 19.9061 
 
 Surface and Volume Properties
  Accessible surface: 739.502  Positive charged surface: 480.706  Negative charged surface: 256.475  Volume: 402.5
  Hydrophobic surface: 637.499  Hydrophilic surface: 102.003
 
 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


MMs01065372
CHEMDIV-ZINC06938212