PUBCHEM-ZINC05521803

MMsINC code: MMs03296215

• Type: Ionized
• Formula: C₇H₁₃N₂+
• SMILES: [NH3+]CCCn1cccc1
• InChI: InChI=1/C7H12N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3-4,7-8H2/p+1

Potential Energy
Epot(MMFF94)=3.23274 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.195 g/mol
• logS: 0.40915
• SlogP: 0.3865
• Reactive groups: 0

Topological Properties

• Globularity: 0.100354
• Sterimol/B1: 2.20041
• Sterimol/B2: 2.88876
• Sterimol/B3: 3.46696
• Sterimol/B4: 4.30867
• Sterimol/L: 11.311

Surface and Volume Properties

• Accessible surface: 347.901
• Positive charged surface: 258.42
• Negative charged surface: 89.4809
• Volume: 144.375
• Hydrophobic surface: 228.979
• Hydrophilic surface: 118.922

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