PUBCHEM-ZINC05996332

MMsINC code: MMs03480312

• Type: Ionized
• Formula: C₆H₁₉N₃+2
• SMILES: [NH2+](CCN(CC[NH3+])C)C
• InChI: InChI=1/C6H17N3/c1-8-4-6-9(2)5-3-7/h8H,3-7H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=38.6443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.239 g/mol
• logS: 1.10205
• SlogP: -2.6467
• Reactive groups: 0

Topological Properties

• Globularity: 0.0633015
• Sterimol/B1: 2.73786
• Sterimol/B2: 2.83187
• Sterimol/B3: 3.28324
• Sterimol/B4: 4.05237
• Sterimol/L: 13.0252

Surface and Volume Properties

• Accessible surface: 380.355
• Positive charged surface: 377.096
• Negative charged surface: 3.25905
• Volume: 163.25
• Hydrophobic surface: 232.674
• Hydrophilic surface: 147.681

Pharmacophoric Properties

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