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CHEMDIV-ZINC06803126

 MMsINC code: MMs01030267
Type: Neutral
Formula: C22H24N6O2
SMILES:   O=C1N(c2n(-c3c1cccc3)c(nn2)CCC(=O)NCc1ncccc1)CC(C)C
InChI:   InChI=1/C22H24N6O2/c1-15(2)14-27-21(30)17-8-3-4-9-18(17)28-19(25-26-22(27)28)10-11-20(29)24-13-16-7-5-6-12-23-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.474 g/mol  logS: -3.83626  SlogP: 2.79387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903569  Sterimol/B1: 2.292  Sterimol/B2: 3.48924  Sterimol/B3: 5.38784
  Sterimol/B4: 8.96892  Sterimol/L: 18.8515 
 
 Surface and Volume Properties
  Accessible surface: 691.388  Positive charged surface: 438.793  Negative charged surface: 252.595  Volume: 385.125
  Hydrophobic surface: 520.963  Hydrophilic surface: 170.425
 
 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: no related molecules available.