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PUBCHEM-ZINC05890770

 MMsINC code: MMs03431570
Type: Neutral
Formula: C19H26N6O4
SMILES:   O(C)c1c(OC)cc(N(CC2CNc3nc(nc(N)c3C2C)N)C=O)cc1OC
InChI:   InChI=1/C19H26N6O4/c1-10-11(7-22-18-15(10)17(20)23-19(21)24-18)8-25(9-26)12-5-13(27-2)16(29-4)14(6-12)28-3/h5-6,9-11H,7-8H2,1-4H3,(H5,20,21,22,23,24)/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.455 g/mol  logS: -3.4635  SlogP: 1.475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126664  Sterimol/B1: 2.93711  Sterimol/B2: 4.05554  Sterimol/B3: 5.19357
  Sterimol/B4: 7.94479  Sterimol/L: 16.9781 
 
 Surface and Volume Properties
  Accessible surface: 647.307  Positive charged surface: 531.602  Negative charged surface: 115.705  Volume: 374.75
  Hydrophobic surface: 361.564  Hydrophilic surface: 285.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.