PUBCHEM-ZINC05767869

MMsINC code: MMs03380452

• 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/t6-,7-/m1/s1

Potential Energy
Epot(MMFF94)=27.4173 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: 0.277346
• Sterimol/B1: 2.27297
• Sterimol/B2: 3.02348
• Sterimol/B3: 3.15796
• Sterimol/B4: 6.24585
• Sterimol/L: 8.7381

Surface and Volume Properties

• Accessible surface: 324.057
• Positive charged surface: 290.574
• Negative charged surface: 33.4832
• Volume: 151.625
• Hydrophobic surface: 196.916
• Hydrophilic surface: 127.141

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