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BACHEM-ZINC02561140

 MMsINC code: MMs00484221
Type: Ionized
Formula: C9H21N2O+
SMILES:   O=C(NC(C)(C)C)C([NH3+])C(C)C
InChI:   InChI=1/C9H20N2O/c1-6(2)7(10)8(12)11-9(3,4)5/h6-7H,10H2,1-5H3,(H,11,12)/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=28.8233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.28 g/mol  logS: -1.14246  SlogP: 0.1676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139453  Sterimol/B1: 2.2709  Sterimol/B2: 3.51247  Sterimol/B3: 3.65199
  Sterimol/B4: 5.89291  Sterimol/L: 11.3896 
 
 Surface and Volume Properties
  Accessible surface: 404.355  Positive charged surface: 307.907  Negative charged surface: 96.4479  Volume: 200.875
  Hydrophobic surface: 245.232  Hydrophilic surface: 159.123
 
 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:


MMs00484220
BACHEM-ZINC02561140