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ASINEX-ZINC04847804

 MMsINC code: MMs00377985
Type: Ionized
Formula: C23H28N5O+
SMILES:   Oc1ccc(cc1)C([NH+]1CCc2c(C1)cccc2)c1nnnn1C1CCCCC1
InChI:   InChI=1/C23H27N5O/c29-21-12-10-18(11-13-21)22(27-15-14-17-6-4-5-7-19(17)16-27)23-24-25-26-28(23)20-8-2-1-3-9-20/h4-7,10-13,20,22,29H,1-3,8-9,14-16H2/p+1/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=46.9027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -3.73721  SlogP: 3.07187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102635  Sterimol/B1: 3.28235  Sterimol/B2: 4.15131  Sterimol/B3: 5.28491
  Sterimol/B4: 7.66475  Sterimol/L: 17.1784 
 
 Surface and Volume Properties
  Accessible surface: 650.945  Positive charged surface: 420.559  Negative charged surface: 196.404  Volume: 391
  Hydrophobic surface: 564.734  Hydrophilic surface: 86.211
 
 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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MMs00377984
ASINEX-ZINC04847804