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IBS-ZINC05306609

 MMsINC code: MMs01937728
Type: Neutral
Formula: C19H25N5O2
SMILES:   o1cccc1Cn1c2ncnc(NCCN3CCOCC3)c2c(C)c1C
InChI:   InChI=1/C19H25N5O2/c1-14-15(2)24(12-16-4-3-9-26-16)19-17(14)18(21-13-22-19)20-5-6-23-7-10-25-11-8-23/h3-4,9,13H,5-8,10-12H2,1-2H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=81.2121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.442 g/mol  logS: -3.99913  SlogP: 2.69994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545799  Sterimol/B1: 2.38504  Sterimol/B2: 3.95929  Sterimol/B3: 4.08182
  Sterimol/B4: 7.39813  Sterimol/L: 18.2021 
 
 Surface and Volume Properties
  Accessible surface: 635.863  Positive charged surface: 476.761  Negative charged surface: 153.296  Volume: 353.125
  Hydrophobic surface: 543.36  Hydrophilic surface: 92.503
 
 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


MMs01937729
IBS-ZINC05306609