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ASINEX-ZINC04984452

 MMsINC code: MMs00422192
Type: Ionized
Formula: C16H28N3O2+
SMILES:   O=C1NCC2[NH+](C(C1)CCC2)CC(=O)N1CCCCCC1
InChI:   InChI=1/C16H27N3O2/c20-15-10-13-6-5-7-14(11-17-15)19(13)12-16(21)18-8-3-1-2-4-9-18/h13-14H,1-12H2,(H,17,20)/p+1/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=50.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.419 g/mol  logS: -1.44402  SlogP: -0.2851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119409  Sterimol/B1: 3.33687  Sterimol/B2: 3.45034  Sterimol/B3: 4.79562
  Sterimol/B4: 4.89961  Sterimol/L: 14.9295 
 
 Surface and Volume Properties
  Accessible surface: 524.831  Positive charged surface: 419.152  Negative charged surface: 105.679  Volume: 301.625
  Hydrophobic surface: 438.619  Hydrophilic surface: 86.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00422191
ASINEX-ZINC04984452