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PUBCHEM-ZINC05793548

 MMsINC code: MMs03388638
Type: Neutral
Formula: C18H22N5O2+
SMILES:   O=C1N(CCC)C(=O)N(c2[nH]c3[n+](c12)CCN3c1ccccc1C)C
InChI:   InChI=1/C18H21N5O2/c1-4-9-23-16(24)14-15(20(3)18(23)25)19-17-21(10-11-22(14)17)13-8-6-5-7-12(13)2/h5-8H,4,9-11H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=61.9057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.407 g/mol  logS: -3.85524  SlogP: 2.45072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802783  Sterimol/B1: 3.85432  Sterimol/B2: 3.88549  Sterimol/B3: 4.70573
  Sterimol/B4: 5.98131  Sterimol/L: 17.356 
 
 Surface and Volume Properties
  Accessible surface: 595.936  Positive charged surface: 438.44  Negative charged surface: 157.496  Volume: 328.25
  Hydrophobic surface: 472.108  Hydrophilic surface: 123.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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.