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ASINEX-ZINC04847730

 MMsINC code: MMs00377837
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-/m1/s1

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Potential Energy
Epot(MMFF94)=33.2286 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: 0.10552  Sterimol/B1: 3.61028  Sterimol/B2: 3.91904  Sterimol/B3: 4.51173
  Sterimol/B4: 7.96999  Sterimol/L: 15.6672 
 
 Surface and Volume Properties
  Accessible surface: 593.727  Positive charged surface: 415.365  Negative charged surface: 144.831  Volume: 349.375
  Hydrophobic surface: 490.597  Hydrophilic surface: 103.13
 
 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:


MMs00377836
ASINEX-ZINC04847730