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NCID-ZINC01755607

 MMsINC code: MMs02364441
Type: Tautomer
Formula: C14H28N2+2
SMILES:   [NH+](CC[NH+]1CC2C(CC=CC2)C1)(CC)CC
InChI:   InChI=1/C14H26N2/c1-3-15(4-2)9-10-16-11-13-7-5-6-8-14(13)12-16/h5-6,13-14H,3-4,7-12H2,1-2H3/p+2/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=66.1899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.392 g/mol  logS: -0.71196  SlogP: -0.608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582617  Sterimol/B1: 2.45013  Sterimol/B2: 2.57964  Sterimol/B3: 3.50037
  Sterimol/B4: 5.99904  Sterimol/L: 15.1632 
 
 Surface and Volume Properties
  Accessible surface: 494.669  Positive charged surface: 410.869  Negative charged surface: 83.8  Volume: 266.875
  Hydrophobic surface: 379.01  Hydrophilic surface: 115.659
 
 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:


MMs02364440
NCID-ZINC01755607