NCID-ZINC01851957

MMsINC code: MMs02371676

• Type: Tautomer
• Formula: C₅H₁₄N₂+2
• SMILES: [NH3+]C1CCCC1[NH3+]
• InChI: InChI=1/C5H12N2/c6-4-2-1-3-5(4)7/h4-5H,1-3,6-7H2/p+2/t4-,5+

Potential Energy
Epot(MMFF94)=51.2732 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.181 g/mol
• logS: 0.32137
• SlogP: -1.6087
• Reactive groups: 0

Topological Properties

• Globularity: 0.362485
• Sterimol/B1: 2.67877
• Sterimol/B2: 2.89623
• Sterimol/B3: 3.45134
• Sterimol/B4: 4.76987
• Sterimol/L: 7.90506

Surface and Volume Properties

• Accessible surface: 285.09
• Positive charged surface: 259.257
• Negative charged surface: 25.8335
• Volume: 118.875
• Hydrophobic surface: 164.622
• Hydrophilic surface: 120.468

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1