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PUBCHEM-ZINC06855278

 MMsINC code: MMs03875138
Type: Ionized
Formula: C9H19N2O+
SMILES:   O=C(N)C1CC(CCC1)CC[NH3+]
InChI:   InChI=1/C9H18N2O/c10-5-4-7-2-1-3-8(6-7)9(11)12/h7-8H,1-6,10H2,(H2,11,12)/p+1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=5.07801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.264 g/mol  logS: -1.15347  SlogP: -0.0899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755732  Sterimol/B1: 2.44763  Sterimol/B2: 2.88548  Sterimol/B3: 2.96407
  Sterimol/B4: 5.97407  Sterimol/L: 12.9016 
 
 Surface and Volume Properties
  Accessible surface: 396.301  Positive charged surface: 333.772  Negative charged surface: 62.529  Volume: 186
  Hydrophobic surface: 213.742  Hydrophilic surface: 182.559
 
 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:


MMs03875137
PUBCHEM-ZINC06855278