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PUBCHEM-ZINC06855280

 MMsINC code: MMs03875145
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)=3.01323 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: 0.130818  Sterimol/B1: 2.52908  Sterimol/B2: 2.56727  Sterimol/B3: 4.02238
  Sterimol/B4: 5.39089  Sterimol/L: 12.0608 
 
 Surface and Volume Properties
  Accessible surface: 388.202  Positive charged surface: 327.747  Negative charged surface: 60.4542  Volume: 185.375
  Hydrophobic surface: 215.479  Hydrophilic surface: 172.723
 
 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:


MMs03875144
PUBCHEM-ZINC06855280