NCID-ZINC01720434

MMsINC code: MMs02345454

• Type: Tautomer
• Formula: C₅H₁₆N₂+2
• SMILES: [NH3+]C(CC([NH3+])C)C
• InChI: InChI=1/C5H14N2/c1-4(6)3-5(2)7/h4-5H,3,6-7H2,1-2H3/p+2/t4-,5+

Potential Energy
Epot(MMFF94)=22.4698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.197 g/mol
• logS: 0.21933
• SlogP: -1.3627
• Reactive groups: 0

Topological Properties

• Globularity: 0.148365
• Sterimol/B1: 2.28448
• Sterimol/B2: 2.55575
• Sterimol/B3: 3.3104
• Sterimol/B4: 4.49496
• Sterimol/L: 9.24567

Surface and Volume Properties

• Accessible surface: 312.214
• Positive charged surface: 273.496
• Negative charged surface: 38.7184
• Volume: 129.375
• Hydrophobic surface: 141.114
• Hydrophilic surface: 171.1

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