FRINTON-ZINC02563316

MMsINC code: MMs01728038

• Type: Tautomer
• Formula: C₇H₂₀N₂+2
• SMILES: [NH+](CCCCC[NH3+])(C)C
• InChI: InChI=1/C7H18N2/c1-9(2)7-5-3-4-6-8/h3-8H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=15.1342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.251 g/mol
• logS: 0.26368
• SlogP: -1.4569
• Reactive groups: 0

Topological Properties

• Globularity: 0.0569647
• Sterimol/B1: 2.39503
• Sterimol/B2: 2.55687
• Sterimol/B3: 3.08654
• Sterimol/B4: 4.48269
• Sterimol/L: 13.1874

Surface and Volume Properties

• Accessible surface: 384.923
• Positive charged surface: 374.714
• Negative charged surface: 10.2085
• Volume: 167.75
• Hydrophobic surface: 246.195
• Hydrophilic surface: 138.728

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