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ASINEX-ZINC02306518

 MMsINC code: MMs00268436
Type: Neutral
Formula: C19H22N4O2
SMILES:   O(CC)c1ccc(cc1)C1=Nc2n(nc(c2)C(=O)NCCC)C(=C1)C
InChI:   InChI=1/C19H22N4O2/c1-4-10-20-19(24)17-12-18-21-16(11-13(3)23(18)22-17)14-6-8-15(9-7-14)25-5-2/h6-9,11-12H,4-5,10H2,1-3H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=84.1915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -4.18292  SlogP: 3.4168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00596947  Sterimol/B1: 2.3761  Sterimol/B2: 2.37733  Sterimol/B3: 4.17179
  Sterimol/B4: 5.38109  Sterimol/L: 22.7968 
 
 Surface and Volume Properties
  Accessible surface: 656.698  Positive charged surface: 419.763  Negative charged surface: 236.934  Volume: 334.25
  Hydrophobic surface: 519.976  Hydrophilic surface: 136.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.