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PUBCHEM-ZINC06495029

 MMsINC code: MMs03767673
Type: Ionized
Formula: C14H25N2+
SMILES:   [NH2+]1CCC(CC1CCC=1NCC=C(C=1)C)C
InChI:   InChI=1/C14H24N2/c1-11-5-7-15-13(9-11)3-4-14-10-12(2)6-8-16-14/h5,9,12,14-16H,3-4,6-8,10H2,1-2H3/p+1/t12-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=21.7341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.368 g/mol  logS: -2.00952  SlogP: 1.5619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583949  Sterimol/B1: 2.75626  Sterimol/B2: 2.90426  Sterimol/B3: 3.79808
  Sterimol/B4: 5.49373  Sterimol/L: 15.0241 
 
 Surface and Volume Properties
  Accessible surface: 494.42  Positive charged surface: 397.686  Negative charged surface: 96.7337  Volume: 253.375
  Hydrophobic surface: 400.344  Hydrophilic surface: 94.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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MMs03767672
PUBCHEM-ZINC06495029