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NCID-ZINC01717681

 MMsINC code: MMs02343108
Type: Ionized
Formula: C10H24N2O+2
SMILES:   OCC(C[NH+](C)C)C1[NH2+]CCCC1
InChI:   InChI=1/C10H22N2O/c1-12(2)7-9(8-13)10-5-3-4-6-11-10/h9-11,13H,3-8H2,1-2H3/p+2/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=23.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.315 g/mol  logS: 0.16547  SlogP: -2.1447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179998  Sterimol/B1: 2.35542  Sterimol/B2: 3.19014  Sterimol/B3: 4.8272
  Sterimol/B4: 5.55078  Sterimol/L: 12.2355 
 
 Surface and Volume Properties
  Accessible surface: 420.999  Positive charged surface: 396.586  Negative charged surface: 24.4129  Volume: 215.25
  Hydrophobic surface: 312.073  Hydrophilic surface: 108.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs02343107
NCID-ZINC01717681