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CHEMDIV-ZINC02948740

 MMsINC code: MMs00896921
Type: Neutral
Formula: C24H28N4OS
SMILES:   S(CC(=O)NCc1ccc(cc1)C)c1nc(NC2CCCCC2)c2c(n1)cccc2
InChI:   InChI=1/C24H28N4OS/c1-17-11-13-18(14-12-17)15-25-22(29)16-30-24-27-21-10-6-5-9-20(21)23(28-24)26-19-7-3-2-4-8-19/h5-6,9-14,19H,2-4,7-8,15-16H2,1H3,(H,25,29)(H,26,27,28)

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Potential Energy
Epot(MMFF94)=52.7542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -7.75081  SlogP: 5.35772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027284  Sterimol/B1: 3.52533  Sterimol/B2: 3.82647  Sterimol/B3: 5.59946
  Sterimol/B4: 6.78886  Sterimol/L: 22.0102 
 
 Surface and Volume Properties
  Accessible surface: 764.377  Positive charged surface: 494.883  Negative charged surface: 264.413  Volume: 414.5
  Hydrophobic surface: 639.518  Hydrophilic surface: 124.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.