PUBCHEM-ZINC01552621

MMsINC code: MMs02814306

• Type: Ionized
• Formula: C₆H₁₆N₂+2
• SMILES: [NH3+]CCCC[NH+]1CC1
• InChI: InChI=1/C6H14N2/c7-3-1-2-4-8-5-6-8/h1-7H2/p+2

Potential Energy
Epot(MMFF94)=31.5988 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: 0.31661
• SlogP: -2.093
• Reactive groups: 1

Topological Properties

• Globularity: 0.0762838
• Sterimol/B1: 2.48792
• Sterimol/B2: 2.78798
• Sterimol/B3: 3.08505
• Sterimol/B4: 3.70349
• Sterimol/L: 11.9161

Surface and Volume Properties

• Accessible surface: 345.123
• Positive charged surface: 337.816
• Negative charged surface: 7.30628
• Volume: 142.125
• Hydrophobic surface: 242.893
• Hydrophilic surface: 102.23

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