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ASINEX-ZINC04886727

 MMsINC code: MMs00394464
Type: Ionized
Formula: C16H30N3O+
SMILES:   O=C(NC1CC2[NH+](C(C1)CCC2)CCC)N1CCCC1
InChI:   InChI=1/C16H29N3O/c1-2-8-19-14-6-5-7-15(19)12-13(11-14)17-16(20)18-9-3-4-10-18/h13-15H,2-12H2,1H3,(H,17,20)/p+1/t13-,14+,15-

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Potential Energy
Epot(MMFF94)=5.93551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.436 g/mol  logS: -1.75973  SlogP: 1.1702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910254  Sterimol/B1: 2.23619  Sterimol/B2: 3.33686  Sterimol/B3: 4.12256
  Sterimol/B4: 7.05782  Sterimol/L: 16.6362 
 
 Surface and Volume Properties
  Accessible surface: 551.575  Positive charged surface: 455.841  Negative charged surface: 95.7339  Volume: 304.125
  Hydrophobic surface: 486.501  Hydrophilic surface: 65.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00394463
ASINEX-ZINC04886727