ASINEX-ZINC02522934

MMsINC code: MMs00274327

• Type: Neutral
• Formula: C₇H₁₄N+
• SMILES: [NH2+](CC(C)C)CC#C
• InChI: InChI=1/C7H13N/c1-4-5-8-6-7(2)3/h1,7-8H,5-6H2,2-3H3/p+1

Potential Energy
Epot(MMFF94)=-1.90311 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.196 g/mol
• logS: -0.98249
• SlogP: -0.160992
• Reactive groups: 0

Topological Properties

• Globularity: 0.0895245
• Sterimol/B1: 2.11147
• Sterimol/B2: 2.58805
• Sterimol/B3: 3.22868
• Sterimol/B4: 4.75787
• Sterimol/L: 11.814

Surface and Volume Properties

• Accessible surface: 345.965
• Positive charged surface: 231.778
• Negative charged surface: 114.187
• Volume: 143.375
• Hydrophobic surface: 259.113
• Hydrophilic surface: 86.852

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