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NCID-ZINC05124590

 MMsINC code: MMs02443721
Type: Tautomer
Formula: C16H30N2+2
SMILES:   [NH+](C)(C)C1CC(CC(C1=[NH2+])C=1CCC(CC=1)C)C
InChI:   InChI=1/C16H28N2/c1-11-5-7-13(8-6-11)14-9-12(2)10-15(16(14)17)18(3)4/h7,11-12,14-15,17H,5-6,8-10H2,1-4H3/p+2/t11-,12-,14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=71.9166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.43 g/mol  logS: -3.59826  SlogP: 0.4921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136701  Sterimol/B1: 2.81256  Sterimol/B2: 4.26443  Sterimol/B3: 4.6218
  Sterimol/B4: 6.05101  Sterimol/L: 14.2469 
 
 Surface and Volume Properties
  Accessible surface: 513.44  Positive charged surface: 446.225  Negative charged surface: 67.2151  Volume: 290.25
  Hydrophobic surface: 382.891  Hydrophilic surface: 130.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs02443720
NCID-ZINC05124590