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ASINEX-ZINC04190690

 MMsINC code: MMs00316795
Type: Neutral
Formula: C19H27N5O
SMILES:   Oc1ccc(cc1)C(N1CCCCC1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C19H27N5O/c25-17-11-9-15(10-12-17)18(23-13-5-2-6-14-23)19-20-21-22-24(19)16-7-3-1-4-8-16/h9-12,16,18,25H,1-8,13-14H2/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=53.1118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.459 g/mol  logS: -2.56398  SlogP: 3.6502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153704  Sterimol/B1: 2.60128  Sterimol/B2: 4.97126  Sterimol/B3: 6.00836
  Sterimol/B4: 7.94732  Sterimol/L: 13.3993 
 
 Surface and Volume Properties
  Accessible surface: 582.083  Positive charged surface: 396.546  Negative charged surface: 152.667  Volume: 339.875
  Hydrophobic surface: 504.349  Hydrophilic surface: 77.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs00316796
ASINEX-ZINC04190690