PUBCHEM-ZINC01854088

MMsINC code: MMs02827368

• Type: Ionized
• Formula: C₇H₁₇N₂O+
• SMILES: O=C(N)C[NH2+]CCCCC
• InChI: InChI=1/C7H16N2O/c1-2-3-4-5-9-6-7(8)10/h9H,2-6H2,1H3,(H2,8,10)/p+1

Potential Energy
Epot(MMFF94)=8.62024 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.226 g/mol
• logS: -1.17107
• SlogP: -0.7747
• Reactive groups: 0

Topological Properties

• Globularity: 0.0350011
• Sterimol/B1: 1.485
• Sterimol/B2: 1.49883
• Sterimol/B3: 3.29091
• Sterimol/B4: 4.56795
• Sterimol/L: 14.4466

Surface and Volume Properties

• Accessible surface: 393.221
• Positive charged surface: 317.384
• Negative charged surface: 75.8371
• Volume: 163
• Hydrophobic surface: 224.824
• Hydrophilic surface: 168.397

Pharmacophoric Properties

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