FRINTON-ZINC02562257

MMsINC code: MMs01728034

• Type: Neutral
• Formula: C₈H₂₂N₂+2
• SMILES: [NH+](C(C[NH+](C)C)(C)C)(C)C
• InChI: InChI=1/C8H20N2/c1-8(2,10(5)6)7-9(3)4/h7H2,1-6H3/p+2

Potential Energy
Epot(MMFF94)=70.942 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.278 g/mol
• logS: 0.00804
• SlogP: -1.946
• Reactive groups: 0

Topological Properties

• Globularity: 0.293437
• Sterimol/B1: 2.33457
• Sterimol/B2: 2.81966
• Sterimol/B3: 4.92528
• Sterimol/B4: 5.30882
• Sterimol/L: 10.053

Surface and Volume Properties

• Accessible surface: 365.988
• Positive charged surface: 339.191
• Negative charged surface: 26.7965
• Volume: 186.75
• Hydrophobic surface: 252.83
• Hydrophilic surface: 113.158

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