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CHEMDIV-ZINC05053521

 MMsINC code: MMs00983857
Type: Neutral
Formula: C19H24N4O5
SMILES:   O1N=C(CC1C(=O)Nc1cc(OC)c(OC)c(OC)c1)c1cn(nc1C)CC
InChI:   InChI=1/C19H24N4O5/c1-6-23-10-13(11(2)21-23)14-9-17(28-22-14)19(24)20-12-7-15(25-3)18(27-5)16(8-12)26-4/h7-8,10,17H,6,9H2,1-5H3,(H,20,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=122.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.424 g/mol  logS: -3.06632  SlogP: 2.63532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223231  Sterimol/B1: 2.35402  Sterimol/B2: 4.19558  Sterimol/B3: 4.60937
  Sterimol/B4: 7.56988  Sterimol/L: 19.8734 
 
 Surface and Volume Properties
  Accessible surface: 699.952  Positive charged surface: 534.216  Negative charged surface: 165.737  Volume: 366.625
  Hydrophobic surface: 553.524  Hydrophilic surface: 146.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.