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PUBCHEM-ZINC05978503

 MMsINC code: MMs03473873
Type: Neutral
Formula: C22H28N4O4
SMILES:   o1cc(nc1C(N)CCCC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O
InChI:   InChI=1/C22H28N4O4/c1-3-5-9-16(23)21-26-19(13-30-21)20(27)25-18(22(28)29-4-2)11-14-12-24-17-10-7-6-8-15(14)17/h6-8,10,12-13,16,18,24H,3-5,9,11,23H2,1-2H3,(H,25,27)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -4.40927  SlogP: 3.34557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632444  Sterimol/B1: 2.55289  Sterimol/B2: 6.0463  Sterimol/B3: 6.41999
  Sterimol/B4: 6.77075  Sterimol/L: 19.1092 
 
 Surface and Volume Properties
  Accessible surface: 762.594  Positive charged surface: 498.546  Negative charged surface: 259.422  Volume: 404.625
  Hydrophobic surface: 543.936  Hydrophilic surface: 218.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.