ALFAAESAR-ZINC02548039

MMsINC code: MMs00023522

• Type: Tautomer
• Formula: C₅H₁₄N₂+2
• SMILES: [NH2+]1CCCCC1[NH3+]
• InChI: InChI=1/C5H12N2/c6-5-3-1-2-4-7-5/h5,7H,1-4,6H2/p+2/t5-/m0/s1

Potential Energy
Epot(MMFF94)=-8.78251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.181 g/mol
• logS: 0.36506
• SlogP: -1.6983
• Reactive groups: 0

Topological Properties

• Globularity: 0.208635
• Sterimol/B1: 2.36401
• Sterimol/B2: 2.73661
• Sterimol/B3: 3.07072
• Sterimol/B4: 4.91161
• Sterimol/L: 8.73271

Surface and Volume Properties

• Accessible surface: 291.253
• Positive charged surface: 271.056
• Negative charged surface: 20.1972
• Volume: 118
• Hydrophobic surface: 180.788
• Hydrophilic surface: 110.465

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 1

Drug- and Lead-like Properties

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