NCID-ZINC05045602

MMsINC code: MMs02431203

• Type: Tautomer
• Formula: C₅H₁₆N₂+2
• SMILES: [NH+](CC([NH3+])C)(C)C
• InChI: InChI=1/C5H14N2/c1-5(6)4-7(2)3/h5H,4,6H2,1-3H3/p+2/t5-/m1/s1

Potential Energy
Epot(MMFF94)=48.1482 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.197 g/mol
• logS: 0.54178
• SlogP: -2.2387
• Reactive groups: 0

Topological Properties

• Globularity: 0.238693
• Sterimol/B1: 2.16775
• Sterimol/B2: 2.79857
• Sterimol/B3: 3.6328
• Sterimol/B4: 4.03394
• Sterimol/L: 9.64708

Surface and Volume Properties

• Accessible surface: 313.309
• Positive charged surface: 293.805
• Negative charged surface: 19.5042
• Volume: 132.625
• Hydrophobic surface: 181.859
• Hydrophilic surface: 131.45

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