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PUBCHEM-ZINC02526543

 MMsINC code: MMs02893747
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-/m0/s1

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Potential Energy
Epot(MMFF94)=41.0248 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: 0.22637  Sterimol/B1: 2.18946  Sterimol/B2: 2.31999  Sterimol/B3: 4.57708
  Sterimol/B4: 6.85975  Sterimol/L: 10.3853 
 
 Surface and Volume Properties
  Accessible surface: 381.199  Positive charged surface: 293.911  Negative charged surface: 87.2889  Volume: 185.625
  Hydrophobic surface: 268.55  Hydrophilic surface: 112.649
 
 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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Parent related molecule:


MMs02893746
PUBCHEM-ZINC02526543