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NCID-ZINC01717679

 MMsINC code: MMs02343104
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)=20.0901 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: 0.121919  Sterimol/B1: 1.969  Sterimol/B2: 4.1027  Sterimol/B3: 4.75432
  Sterimol/B4: 5.06454  Sterimol/L: 12.7241 
 
 Surface and Volume Properties
  Accessible surface: 425.854  Positive charged surface: 399.048  Negative charged surface: 26.8067  Volume: 216.875
  Hydrophobic surface: 313.745  Hydrophilic surface: 112.109
 
 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:


MMs02343103
NCID-ZINC01717679