ASINEX-ZINC02509936

MMsINC code: MMs00274130

• Type: Neutral
• Formula: C₇H₁₄N+
• SMILES: [NH2+](CCCC)CC#C
• InChI: InChI=1/C7H13N/c1-3-5-7-8-6-4-2/h2,8H,3,5-7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=-6.68965 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.196 g/mol
• logS: -1.29594
• SlogP: -0.016892
• Reactive groups: 0

Topological Properties

• Globularity: 0.0535249
• Sterimol/B1: 2.38134
• Sterimol/B2: 2.3831
• Sterimol/B3: 2.48344
• Sterimol/B4: 3.39217
• Sterimol/L: 13.0489

Surface and Volume Properties

• Accessible surface: 354.197
• Positive charged surface: 245.496
• Negative charged surface: 108.701
• Volume: 146.25
• Hydrophobic surface: 274.42
• Hydrophilic surface: 79.777

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