FRINTON-ZINC04226766

MMsINC code: MMs01728090

• Type: Tautomer
• Formula: C₉H₂₄N₂+2
• SMILES: [NH+](CCCCC[NH3+])(CC)CC
• InChI: InChI=1/C9H22N2/c1-3-11(4-2)9-7-5-6-8-10/h3-10H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=15.5234 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.305 g/mol
• logS: -0.39074
• SlogP: -0.6767
• Reactive groups: 0

Topological Properties

• Globularity: 0.0734341
• Sterimol/B1: 2.49869
• Sterimol/B2: 2.70171
• Sterimol/B3: 3.733
• Sterimol/B4: 6.41178
• Sterimol/L: 13.3636

Surface and Volume Properties

• Accessible surface: 439.43
• Positive charged surface: 389.743
• Negative charged surface: 49.6873
• Volume: 204.625
• Hydrophobic surface: 301.109
• Hydrophilic surface: 138.321

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