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OAKWOOD-ZINC04240248

 MMsINC code: MMs02548193
Type: Ionized
Formula: C8H19N2O+
SMILES:   O1C(C[NH+](CC1C)CCN)C
InChI:   InChI=1/C8H18N2O/c1-7-5-10(4-3-9)6-8(2)11-7/h7-8H,3-6,9H2,1-2H3/p+1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=53.5642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.253 g/mol  logS: -0.1013  SlogP: -1.3628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128682  Sterimol/B1: 2.33475  Sterimol/B2: 2.88651  Sterimol/B3: 3.55424
  Sterimol/B4: 6.29592  Sterimol/L: 11.8939 
 
 Surface and Volume Properties
  Accessible surface: 382.85  Positive charged surface: 322.396  Negative charged surface: 60.4542  Volume: 178.875
  Hydrophobic surface: 248.748  Hydrophilic surface: 134.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02548192
OAKWOOD-ZINC04240248