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PEAKDALE-ZINC01503561

 MMsINC code: MMs02613347
Type: Neutral
Formula: C22H24N4O2
SMILES:   O(C)c1ccc(-n2ncc(c2)-c2ncc(cc2)C(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C22H24N4O2/c1-28-20-10-8-19(9-11-20)26-15-17(14-24-26)21-12-7-16(13-23-21)22(27)25-18-5-3-2-4-6-18/h7-15,18H,2-6H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=87.8356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -4.34348  SlogP: 4.0054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148682  Sterimol/B1: 1.969  Sterimol/B2: 3.42894  Sterimol/B3: 3.55287
  Sterimol/B4: 8.43512  Sterimol/L: 21.8916 
 
 Surface and Volume Properties
  Accessible surface: 682.046  Positive charged surface: 469.974  Negative charged surface: 212.072  Volume: 371.75
  Hydrophobic surface: 591.406  Hydrophilic surface: 90.64
 
 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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Ions/Tautomers related molecules: no related molecules available.