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CHEMDIV-ZINC06938219

 MMsINC code: MMs01065374
Type: Neutral
Formula: C24H26N4OS
SMILES:   S(C)c1nc(-c2ccccc2)c(cn1)C(=O)NCCCN1CCc2c(C1)cccc2
InChI:   InChI=1/C24H26N4OS/c1-30-24-26-16-21(22(27-24)19-9-3-2-4-10-19)23(29)25-13-7-14-28-15-12-18-8-5-6-11-20(18)17-28/h2-6,8-11,16H,7,12-15,17H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.565 g/mol  logS: -6.50362  SlogP: 4.31007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393684  Sterimol/B1: 2.37048  Sterimol/B2: 3.3944  Sterimol/B3: 4.06728
  Sterimol/B4: 11.5069  Sterimol/L: 19.2967 
 
 Surface and Volume Properties
  Accessible surface: 739.241  Positive charged surface: 482.635  Negative charged surface: 254.549  Volume: 412.75
  Hydrophobic surface: 640.49  Hydrophilic surface: 98.751
 
 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


MMs01065375
CHEMDIV-ZINC06938219