NCID-ZINC01684532

MMsINC code: MMs02317922

• Type: Neutral
• Formula: C₆H₁₂N+
• SMILES: [NH2+](C(C)C)CC#C
• InChI: InChI=1/C6H11N/c1-4-5-7-6(2)3/h1,6-7H,5H2,2-3H3/p+1

Potential Energy
Epot(MMFF94)=-2.25019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 98.169 g/mol
• logS: -0.90616
• SlogP: -0.408592
• Reactive groups: 0

Topological Properties

• Globularity: 0.124846
• Sterimol/B1: 2.3689
• Sterimol/B2: 2.57403
• Sterimol/B3: 3.39529
• Sterimol/B4: 4.85137
• Sterimol/L: 10.6412

Surface and Volume Properties

• Accessible surface: 315.723
• Positive charged surface: 199.444
• Negative charged surface: 116.279
• Volume: 127
• Hydrophobic surface: 228.995
• Hydrophilic surface: 86.728

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