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CHEMBRIDGE-ZINC04956338

 MMsINC code: MMs00815300
Type: Ionized
Formula: C9H19N2O+
SMILES:   O=C1NC(CCCCC1)CC[NH3+]
InChI:   InChI=1/C9H18N2O/c10-7-6-8-4-2-1-3-5-9(12)11-8/h8H,1-7,10H2,(H,11,12)/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=16.6864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.264 g/mol  logS: -0.78314  SlogP: 0.0673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156581  Sterimol/B1: 2.92066  Sterimol/B2: 3.5104  Sterimol/B3: 3.57962
  Sterimol/B4: 4.71123  Sterimol/L: 11.5487 
 
 Surface and Volume Properties
  Accessible surface: 384.213  Positive charged surface: 317.237  Negative charged surface: 66.9761  Volume: 185.375
  Hydrophobic surface: 249.1  Hydrophilic surface: 135.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00815299
CHEMBRIDGE-ZINC04956338