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IBS-ZINC05241106

 MMsINC code: MMs01933183
Type: Neutral
Formula: C17H20N4O4
SMILES:   O=C1N2C(=Nc3n(CCCOC)c(cc13)C(=O)NCCO)C=CC=C2
InChI:   InChI=1/C17H20N4O4/c1-25-10-4-8-20-13(16(23)18-6-9-22)11-12-15(20)19-14-5-2-3-7-21(14)17(12)24/h2-3,5,7,11,22H,4,6,8-10H2,1H3,(H,18,23)

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Potential Energy
Epot(MMFF94)=47.7251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.371 g/mol  logS: -2.1021  SlogP: 1.0824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441308  Sterimol/B1: 2.04484  Sterimol/B2: 2.42561  Sterimol/B3: 3.92409
  Sterimol/B4: 11.4516  Sterimol/L: 15.9645 
 
 Surface and Volume Properties
  Accessible surface: 614.141  Positive charged surface: 430.31  Negative charged surface: 183.831  Volume: 321.875
  Hydrophobic surface: 469.25  Hydrophilic surface: 144.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.