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PUBCHEM-ZINC02974712

 MMsINC code: MMs02970789
Type: Neutral
Formula: C22H22N4O
SMILES:   OC(CNc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C)C
InChI:   InChI=1/C22H22N4O/c1-15-7-6-10-18(11-15)26-13-19(17-8-4-3-5-9-17)20-21(23-12-16(2)27)24-14-25-22(20)26/h3-11,13-14,16,27H,12H2,1-2H3,(H,23,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.445 g/mol  logS: -6.66526  SlogP: 4.18862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558363  Sterimol/B1: 2.40759  Sterimol/B2: 4.83942  Sterimol/B3: 5.23038
  Sterimol/B4: 6.74005  Sterimol/L: 17.6065 
 
 Surface and Volume Properties
  Accessible surface: 636.395  Positive charged surface: 414.154  Negative charged surface: 217.685  Volume: 357.25
  Hydrophobic surface: 511.013  Hydrophilic surface: 125.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.