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IBS-ZINC05321465

 MMsINC code: MMs01938230
Type: Neutral
Formula: C19H24N4O2
SMILES:   O(CCNC=1n2nc(CC)c(c2N=C(C=1)C)-c1ccccc1)CCO
InChI:   InChI=1/C19H24N4O2/c1-3-16-18(15-7-5-4-6-8-15)19-21-14(2)13-17(23(19)22-16)20-9-11-25-12-10-24/h4-8,13,20,24H,3,9-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=116.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -3.91394  SlogP: 2.61537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619102  Sterimol/B1: 2.46807  Sterimol/B2: 3.57543  Sterimol/B3: 3.87939
  Sterimol/B4: 10.0816  Sterimol/L: 17.5931 
 
 Surface and Volume Properties
  Accessible surface: 656.708  Positive charged surface: 476.38  Negative charged surface: 180.328  Volume: 342.625
  Hydrophobic surface: 539.044  Hydrophilic surface: 117.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.