PUBCHEM-ZINC02560536

MMsINC code: MMs02901087

• Type: Ionized
• Formula: C₈H₂₂N₂+2
• SMILES: [NH+](CC(C[NH+](C)C)C)(C)C
• InChI: InChI=1/C8H20N2/c1-8(6-9(2)3)7-10(4)5/h8H,6-7H2,1-5H3/p+2

Potential Energy
Epot(MMFF94)=33.5038 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.278 g/mol
• logS: 0.25892
• SlogP: -2.0885
• Reactive groups: 0

Topological Properties

• Globularity: 0.144886
• Sterimol/B1: 1.969
• Sterimol/B2: 3.43416
• Sterimol/B3: 3.44644
• Sterimol/B4: 4.7528
• Sterimol/L: 12.2531

Surface and Volume Properties

• Accessible surface: 393.302
• Positive charged surface: 377.672
• Negative charged surface: 15.63
• Volume: 185.375
• Hydrophobic surface: 272.415
• Hydrophilic surface: 120.887

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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