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ASINEX-ZINC04230368

 MMsINC code: MMs00319352
Type: Neutral
Formula: C23H36N5+
SMILES:   [NH+]1(CCC(CC1)Cc1ccccc1)C(C(C)C)c1nnnn1C1CCCCC1
InChI:   InChI=1/C23H35N5/c1-18(2)22(23-24-25-26-28(23)21-11-7-4-8-12-21)27-15-13-20(14-16-27)17-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-22H,4,7-8,11-17H2,1-2H3/p+1/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=41.8689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.576 g/mol  logS: -3.88177  SlogP: 3.60397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1033  Sterimol/B1: 3.098  Sterimol/B2: 3.51891  Sterimol/B3: 5.53334
  Sterimol/B4: 8.52969  Sterimol/L: 16.8878 
 
 Surface and Volume Properties
  Accessible surface: 673.904  Positive charged surface: 459.536  Negative charged surface: 181.578  Volume: 413.5
  Hydrophobic surface: 608.934  Hydrophilic surface: 64.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00319353
ASINEX-ZINC04230368