CHEMDIV-ZINC01684220

MMsINC code: MMs00867486

• Type: Neutral
• Formula: C₇H₁₄N+
• SMILES: [NH+](CC#C)(CC)CC
• InChI: InChI=1/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3/p+1

Potential Energy
Epot(MMFF94)=3.9829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.196 g/mol
• logS: -1.03711
• SlogP: -0.455692
• Reactive groups: 0

Topological Properties

• Globularity: 0.240803
• Sterimol/B1: 2.47291
• Sterimol/B2: 2.77782
• Sterimol/B3: 3.33519
• Sterimol/B4: 5.43705
• Sterimol/L: 10.7008

Surface and Volume Properties

• Accessible surface: 330.553
• Positive charged surface: 224.239
• Negative charged surface: 106.315
• Volume: 145
• Hydrophobic surface: 248.202
• Hydrophilic surface: 82.351

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