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PUBCHEM-ZINC05844902

 MMsINC code: MMs03412991
Type: Tautomer
Formula: C19H28N5O3+
SMILES:   O=C1N(C2CCCCC2)C(=O)NC(=O)C1/C(=N\CCC[n+]1cc[nH]c1)/CC
InChI:   InChI=1/C19H27N5O3/c1-2-15(21-9-6-11-23-12-10-20-13-23)16-17(25)22-19(27)24(18(16)26)14-7-4-3-5-8-14/h10,12-14,16H,2-9,11H2,1H3,(H,22,25,27)/p+1/b21-15-/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=30.2776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.465 g/mol  logS: -2.75462  SlogP: 1.837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114587  Sterimol/B1: 2.1656  Sterimol/B2: 2.30965  Sterimol/B3: 5.92646
  Sterimol/B4: 8.93721  Sterimol/L: 16.8315 
 
 Surface and Volume Properties
  Accessible surface: 643.151  Positive charged surface: 511.695  Negative charged surface: 131.455  Volume: 359.875
  Hydrophobic surface: 408.058  Hydrophilic surface: 235.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03412990
PUBCHEM-ZINC05844902