PUBCHEM-ZINC00012905

MMsINC code: MMs02626515

• Type: Ionized
• Formula: C₆H₁₇N₂O+
• SMILES: O(CC(CN)(C[NH3+])C)C
• InChI: InChI=1/C6H16N2O/c1-6(3-7,4-8)5-9-2/h3-5,7-8H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-0.205166 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.215 g/mol
• logS: 0.63039
• SlogP: -1.1603
• Reactive groups: 0

Topological Properties

• Globularity: 0.231692
• Sterimol/B1: 1.98206
• Sterimol/B2: 3.41478
• Sterimol/B3: 3.83915
• Sterimol/B4: 4.79126
• Sterimol/L: 10.1972

Surface and Volume Properties

• Accessible surface: 342.251
• Positive charged surface: 320.795
• Negative charged surface: 21.4558
• Volume: 151.25
• Hydrophobic surface: 216.897
• Hydrophilic surface: 125.354

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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