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CHEMBRIDGE-ZINC02998963

 MMsINC code: MMs00748954
Type: Tautomer
Formula: C21H22N6S
SMILES:   s1nc2c3nccc(Nc4ccc(N5CCN(CC5)CC)cc4)c3ccc2n1
InChI:   InChI=1/C21H22N6S/c1-2-26-11-13-27(14-12-26)16-5-3-15(4-6-16)23-18-9-10-22-20-17(18)7-8-19-21(20)25-28-24-19/h3-10H,2,11-14H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.515 g/mol  logS: -4.40484  SlogP: 4.125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354274  Sterimol/B1: 2.04414  Sterimol/B2: 4.24872  Sterimol/B3: 4.4159
  Sterimol/B4: 4.75496  Sterimol/L: 21.9947 
 
 Surface and Volume Properties
  Accessible surface: 641.634  Positive charged surface: 464.622  Negative charged surface: 171.433  Volume: 366.375
  Hydrophobic surface: 455.175  Hydrophilic surface: 186.459
 
 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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Parent related molecule:


MMs00748953
CHEMBRIDGE-ZINC02998963