NCID-ZINC01581983

MMsINC code: MMs02239158

• Type: Neutral
• Formula: C₈H₁₄N+
• SMILES: [NH+]1(CCCCC1)CC#C
• InChI: InChI=1/C8H13N/c1-2-6-9-7-4-3-5-8-9/h1H,3-8H2/p+1

Potential Energy
Epot(MMFF94)=-0.0531573 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.207 g/mol
• logS: -1.13684
• SlogP: -0.311592
• Reactive groups: 0

Topological Properties

• Globularity: 0.160696
• Sterimol/B1: 2.57178
• Sterimol/B2: 3.32167
• Sterimol/B3: 3.69235
• Sterimol/B4: 4.36596
• Sterimol/L: 10.7574

Surface and Volume Properties

• Accessible surface: 341.257
• Positive charged surface: 247.178
• Negative charged surface: 94.0795
• Volume: 152.5
• Hydrophobic surface: 298.814
• Hydrophilic surface: 42.443

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