ASINEX-ZINC02193161

MMsINC code: MMs00264871

• Type: Neutral
• Formula: C₉H₁₆N+
• SMILES: [NH2+](CC#C)C1CCCCC1
• InChI: InChI=1/C9H15N/c1-2-8-10-9-6-4-3-5-7-9/h1,9-10H,3-8H2/p+1

Potential Energy
Epot(MMFF94)=-1.12937 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.234 g/mol
• logS: -1.72288
• SlogP: 0.515708
• Reactive groups: 0

Topological Properties

• Globularity: 0.0982418
• Sterimol/B1: 2.58871
• Sterimol/B2: 3.41041
• Sterimol/B3: 3.50051
• Sterimol/B4: 3.93016
• Sterimol/L: 12.6613

Surface and Volume Properties

• Accessible surface: 367.711
• Positive charged surface: 261.677
• Negative charged surface: 106.034
• Volume: 169.375
• Hydrophobic surface: 320.501
• Hydrophilic surface: 47.21

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