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ENAMINE-ZINC02637243

 MMsINC code: MMs01266473
Type: Neutral
Formula: C23H23N5OS
SMILES:   s1cc(c2c1nc(nc2N1CCN(CC1)CCO)-c1cccnc1)-c1ccccc1
InChI:   InChI=1/C23H23N5OS/c29-14-13-27-9-11-28(12-10-27)22-20-19(17-5-2-1-3-6-17)16-30-23(20)26-21(25-22)18-7-4-8-24-15-18/h1-8,15-16,29H,9-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.537 g/mol  logS: -6.48943  SlogP: 3.5346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791149  Sterimol/B1: 3.32622  Sterimol/B2: 4.06291  Sterimol/B3: 4.38901
  Sterimol/B4: 9.29324  Sterimol/L: 15.9075 
 
 Surface and Volume Properties
  Accessible surface: 651.636  Positive charged surface: 439.927  Negative charged surface: 203.062  Volume: 396.625
  Hydrophobic surface: 543.835  Hydrophilic surface: 107.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01266474
ENAMINE-ZINC02637243