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ASINEX-ZINC04374670

 MMsINC code: MMs00328011
Type: Ionized
Formula: C18H34N3O+
SMILES:   O=C(NC1CC2[NH+](C(C1)CCC2)CCC)NC1CCCCC1
InChI:   InChI=1/C18H33N3O/c1-2-11-21-16-9-6-10-17(21)13-15(12-16)20-18(22)19-14-7-4-3-5-8-14/h14-17H,2-13H2,1H3,(H2,19,20,22)/p+1/t15-,16-,17+

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Potential Energy
Epot(MMFF94)=-8.44364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.49 g/mol  logS: -2.78448  SlogP: 1.9967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0579922  Sterimol/B1: 2.29243  Sterimol/B2: 3.74445  Sterimol/B3: 3.80516
  Sterimol/B4: 6.57087  Sterimol/L: 18.8129 
 
 Surface and Volume Properties
  Accessible surface: 602.462  Positive charged surface: 497.264  Negative charged surface: 105.197  Volume: 335.75
  Hydrophobic surface: 517.021  Hydrophilic surface: 85.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00328010
ASINEX-ZINC04374670