PUBCHEM-ZINC02029173

MMsINC code: MMs02858415

• Type: Ionized
• Formula: C₁₁H₂₆N₂+2
• SMILES: [NH3+]CCCCCC[NH+]1CCCCC1
• InChI: InChI=1/C11H24N2/c12-8-4-1-2-5-9-13-10-6-3-7-11-13/h1-12H2/p+2

Potential Energy
Epot(MMFF94)=10.4604 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.343 g/mol
• logS: -0.69224
• SlogP: -0.1425
• Reactive groups: 0

Topological Properties

• Globularity: 0.0402299
• Sterimol/B1: 3.08729
• Sterimol/B2: 3.19344
• Sterimol/B3: 3.43586
• Sterimol/B4: 4.1988
• Sterimol/L: 16.1058

Surface and Volume Properties

• Accessible surface: 473.165
• Positive charged surface: 438.39
• Negative charged surface: 34.7754
• Volume: 226.75
• Hydrophobic surface: 369.543
• Hydrophilic surface: 103.622

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