PUBCHEM-ZINC01841375

MMsINC code: MMs02821727

• Type: Ionized
• Formula: C₇H₁₉N₂O+
• SMILES: OCC[NH+](CCN(C)C)C
• InChI: InChI=1/C7H18N2O/c1-8(2)4-5-9(3)6-7-10/h10H,4-7H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=32.4375 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.242 g/mol
• logS: 0.84061
• SlogP: -1.945
• Reactive groups: 0

Topological Properties

• Globularity: 0.17123
• Sterimol/B1: 2.27299
• Sterimol/B2: 3.57241
• Sterimol/B3: 4.21906
• Sterimol/B4: 4.44306
• Sterimol/L: 11.0838

Surface and Volume Properties

• Accessible surface: 378.761
• Positive charged surface: 364.404
• Negative charged surface: 14.3571
• Volume: 175
• Hydrophobic surface: 302.357
• Hydrophilic surface: 76.404

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1