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CHEMBRIDGE-ZINC02839264

 MMsINC code: MMs00723904
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-/m1/s1

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Potential Energy
Epot(MMFF94)=16.6865 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: 0.15651  Sterimol/B1: 2.91831  Sterimol/B2: 3.51084  Sterimol/B3: 3.57824
  Sterimol/B4: 4.71299  Sterimol/L: 11.5489 
 
 Surface and Volume Properties
  Accessible surface: 383.5  Positive charged surface: 316.503  Negative charged surface: 66.9966  Volume: 185.375
  Hydrophobic surface: 248.907  Hydrophilic surface: 134.593
 
 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:


MMs00723903
CHEMBRIDGE-ZINC02839264