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CHEMDIV-ZINC05053449

 MMsINC code: MMs00983833
Type: Neutral
Formula: C19H24N4O5
SMILES:   O1N=C(CC1C(=O)Nc1cc(OC)c(OC)c(OC)c1)c1cnn(CC)c1C
InChI:   InChI=1/C19H24N4O5/c1-6-23-11(2)13(10-20-23)14-9-17(28-22-14)19(24)21-12-7-15(25-3)18(27-5)16(8-12)26-4/h7-8,10,17H,6,9H2,1-5H3,(H,21,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=123.984 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: 0.0172058  Sterimol/B1: 2.80155  Sterimol/B2: 3.47753  Sterimol/B3: 5.48176
  Sterimol/B4: 6.37566  Sterimol/L: 21.3458 
 
 Surface and Volume Properties
  Accessible surface: 682.622  Positive charged surface: 527.859  Negative charged surface: 154.764  Volume: 366.625
  Hydrophobic surface: 540.188  Hydrophilic surface: 142.434
 
 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.