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IBS-ZINC05119736

 MMsINC code: MMs01923531
Type: Neutral
Formula: C19H24N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCC=C)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C19H24N6O2/c1-2-10-21-19-22-17(20)16(25(26)27)18(23-19)24-11-8-15(9-12-24)13-14-6-4-3-5-7-14/h2-7,15H,1,8-13H2,(H3,20,21,22,23)

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Potential Energy
Epot(MMFF94)=70.6502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.441 g/mol  logS: -5.01474  SlogP: 3.02397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860926  Sterimol/B1: 2.50085  Sterimol/B2: 3.87545  Sterimol/B3: 4.86431
  Sterimol/B4: 9.76979  Sterimol/L: 17.0382 
 
 Surface and Volume Properties
  Accessible surface: 653.695  Positive charged surface: 424.797  Negative charged surface: 228.898  Volume: 353.75
  Hydrophobic surface: 409.775  Hydrophilic surface: 243.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.