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ENAMINE-ZINC06553608

 MMsINC code: MMs01673235
Type: Neutral
Formula: C23H24N4OS
SMILES:   s1c2c(nc1CN1CCN(CC1)CC(=O)c1c3c([nH]c1C)cccc3)cccc2
InChI:   InChI=1/C23H24N4OS/c1-16-23(17-6-2-3-7-18(17)24-16)20(28)14-26-10-12-27(13-11-26)15-22-25-19-8-4-5-9-21(19)29-22/h2-9,24H,10-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -4.52253  SlogP: 4.35292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444507  Sterimol/B1: 2.96613  Sterimol/B2: 3.2776  Sterimol/B3: 4.3993
  Sterimol/B4: 8.41985  Sterimol/L: 18.3889 
 
 Surface and Volume Properties
  Accessible surface: 689.153  Positive charged surface: 430.045  Negative charged surface: 254.288  Volume: 390
  Hydrophobic surface: 606.937  Hydrophilic surface: 82.216
 
 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


MMs01673236
ENAMINE-ZINC06553608