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IBS-ZINC02273772

 MMsINC code: MMs01821130
Type: Tautomer
Formula: C17H34N2+2
SMILES:   [NH2+](CCC[NH+](C)C)C1CCCCC1C=1CCCCC=1
InChI:   InChI=1/C17H32N2/c1-19(2)14-8-13-18-17-12-7-6-11-16(17)15-9-4-3-5-10-15/h9,16-18H,3-8,10-14H2,1-2H3/p+2/t16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=35.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.473 g/mol  logS: -2.51964  SlogP: 1.1436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106414  Sterimol/B1: 2.52412  Sterimol/B2: 5.01236  Sterimol/B3: 5.87534
  Sterimol/B4: 6.40835  Sterimol/L: 14.3902 
 
 Surface and Volume Properties
  Accessible surface: 575.834  Positive charged surface: 516.535  Negative charged surface: 59.2993  Volume: 318.125
  Hydrophobic surface: 496.355  Hydrophilic surface: 79.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs01821129
IBS-ZINC02273772