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ASINEX-ZINC04847729

 MMsINC code: MMs00377835
Type: Ionized
Formula: C19H28N5O+
SMILES:   Oc1ccc(cc1)C([NH+]1CCC(CC1)C)c1nnnn1C1CCCC1
InChI:   InChI=1/C19H27N5O/c1-14-10-12-23(13-11-14)18(15-6-8-17(25)9-7-15)19-20-21-22-24(19)16-4-2-3-5-16/h6-9,14,16,18,25H,2-5,10-13H2,1H3/p+1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=33.4934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.467 g/mol  logS: -2.53959  SlogP: 2.089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11246  Sterimol/B1: 3.61545  Sterimol/B2: 3.61707  Sterimol/B3: 4.63637
  Sterimol/B4: 8.23731  Sterimol/L: 15.7668 
 
 Surface and Volume Properties
  Accessible surface: 598.396  Positive charged surface: 422.471  Negative charged surface: 142.49  Volume: 348.125
  Hydrophobic surface: 494.936  Hydrophilic surface: 103.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00377834
ASINEX-ZINC04847729