ALFAAESAR-ZINC01586449

MMsINC code: MMs00021395

• Type: Tautomer
• Formula: C₇H₂₂N₃+3
• SMILES: [NH+](CCC[NH3+])(CCC[NH3+])C
• InChI: InChI=1/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3/p+3

Potential Energy
Epot(MMFF94)=35.7061 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.274 g/mol
• logS: 0.79848
• SlogP: -3.2349
• Reactive groups: 0

Topological Properties

• Globularity: 0.0624022
• Sterimol/B1: 1.969
• Sterimol/B2: 2.79499
• Sterimol/B3: 3.13279
• Sterimol/B4: 5.12908
• Sterimol/L: 14.1275

Surface and Volume Properties

• Accessible surface: 412.212
• Positive charged surface: 405.531
• Negative charged surface: 6.68121
• Volume: 181.125
• Hydrophobic surface: 211.936
• Hydrophilic surface: 200.276

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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