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NCID-ZINC01717682

 MMsINC code: MMs02343110
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+/m1/s1

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Potential Energy
Epot(MMFF94)=37.0793 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: 0.213118  Sterimol/B1: 2.55652  Sterimol/B2: 3.89768  Sterimol/B3: 4.73375
  Sterimol/B4: 5.33609  Sterimol/L: 11.5703 
 
 Surface and Volume Properties
  Accessible surface: 426.696  Positive charged surface: 392.512  Negative charged surface: 34.184  Volume: 215.375
  Hydrophobic surface: 302.522  Hydrophilic surface: 124.174
 
 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:


MMs02343109
NCID-ZINC01717682