NCID-ZINC01561543

MMsINC code: MMs02223660

• Type: Tautomer
• Formula: C₄H₁₀N+
• SMILES: [NH2+]1CC1(C)C
• InChI: InChI=1/C4H9N/c1-4(2)3-5-4/h5H,3H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=24.6451 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 72.131 g/mol
• logS: -0.13635
• SlogP: -0.658
• Reactive groups: 1

Topological Properties

• Globularity: 0.425728
• Sterimol/B1: 2.37985
• Sterimol/B2: 2.64215
• Sterimol/B3: 2.74082
• Sterimol/B4: 4.91082
• Sterimol/L: 6.32995

Surface and Volume Properties

• Accessible surface: 247.688
• Positive charged surface: 209.501
• Negative charged surface: 38.187
• Volume: 92.875
• Hydrophobic surface: 200.007
• Hydrophilic surface: 47.681

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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