NCID-ZINC01555816

MMsINC code: MMs02219426

• Type: Tautomer
• Formula: C₄H₁₀N+
• SMILES: [NH2+]1C(C)C1C
• InChI: InChI=1/C4H9N/c1-3-4(2)5-3/h3-5H,1-2H3/p+1/t3-,4+

Potential Energy
Epot(MMFF94)=24.3375 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 72.131 g/mol
• logS: -0.13635
• SlogP: -0.6596
• Reactive groups: 1

Topological Properties

• Globularity: 0.298355
• Sterimol/B1: 2.24174
• Sterimol/B2: 2.71225
• Sterimol/B3: 2.80591
• Sterimol/B4: 4.26372
• Sterimol/L: 8.16293

Surface and Volume Properties

• Accessible surface: 251.732
• Positive charged surface: 208.237
• Negative charged surface: 43.4945
• Volume: 89.625
• Hydrophobic surface: 190.369
• Hydrophilic surface: 61.363

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• 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