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PUBCHEM-ZINC06795759

 MMsINC code: MMs03863151
Type: Ionized
Formula: C9H19N2+
SMILES:   [NH+]1(CC(NCC1C)C)CC=C
InChI:   InChI=1/C9H18N2/c1-4-5-11-7-8(2)10-6-9(11)3/h4,8-10H,1,5-7H2,2-3H3/p+1/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=38.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.265 g/mol  logS: -0.53047  SlogP: -0.5625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146468  Sterimol/B1: 2.47553  Sterimol/B2: 2.88345  Sterimol/B3: 3.32665
  Sterimol/B4: 6.77091  Sterimol/L: 10.8692 
 
 Surface and Volume Properties
  Accessible surface: 386.432  Positive charged surface: 297.244  Negative charged surface: 89.188  Volume: 185.125
  Hydrophobic surface: 265.847  Hydrophilic surface: 120.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs03863150
PUBCHEM-ZINC06795759