PUBCHEM-ZINC05767867

MMsINC code: MMs03380450

• Type: Ionized
• Formula: C₇H₁₈N₂+2
• SMILES: [NH3+]C1CCCC([NH3+])C1C
• InChI: InChI=1/C7H16N2/c1-5-6(8)3-2-4-7(5)9/h5-7H,2-4,8-9H2,1H3/p+2/t5-,6-,7+

Potential Energy
Epot(MMFF94)=25.9173 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.235 g/mol
• logS: -0.08217
• SlogP: -0.9726
• Reactive groups: 0

Topological Properties

• Globularity: 0.26907
• Sterimol/B1: 2.13638
• Sterimol/B2: 2.33434
• Sterimol/B3: 4.09378
• Sterimol/B4: 6.00293
• Sterimol/L: 9.28063

Surface and Volume Properties

• Accessible surface: 325.754
• Positive charged surface: 292.21
• Negative charged surface: 33.5439
• Volume: 153.625
• Hydrophobic surface: 188.064
• Hydrophilic surface: 137.69

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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