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IBS-ZINC02411893

 MMsINC code: MMs01855493
Type: Neutral
Formula: C23H28N4OS
SMILES:   s1c2n(nc(c2cc1C(=O)N1CCN(CC1)C1CCCC1)C)-c1cc(ccc1)C
InChI:   InChI=1/C23H28N4OS/c1-16-6-5-9-19(14-16)27-23-20(17(2)24-27)15-21(29-23)22(28)26-12-10-25(11-13-26)18-7-3-4-8-18/h5-6,9,14-15,18H,3-4,7-8,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -5.78674  SlogP: 4.40424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119174  Sterimol/B1: 2.27644  Sterimol/B2: 3.65579  Sterimol/B3: 5.63354
  Sterimol/B4: 9.06382  Sterimol/L: 17.3204 
 
 Surface and Volume Properties
  Accessible surface: 702.638  Positive charged surface: 456.415  Negative charged surface: 240.071  Volume: 402.125
  Hydrophobic surface: 655.366  Hydrophilic surface: 47.272
 
 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


MMs01855494
IBS-ZINC02411893