PUBCHEM-ZINC02504715

MMsINC code: MMs02890121

• Type: Ionized
• Formula: C₈H₁₆N+
• SMILES: [NH+]1(C2CCC1CCC2)C
• InChI: InChI=1/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3/p+1/t7-,8+

Potential Energy
Epot(MMFF94)=21.6947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.223 g/mol
• logS: -0.77057
• SlogP: 0.216
• Reactive groups: 0

Topological Properties

• Globularity: 0.543153
• Sterimol/B1: 2.30622
• Sterimol/B2: 3.61114
• Sterimol/B3: 3.61302
• Sterimol/B4: 4.31641
• Sterimol/L: 8.74241

Surface and Volume Properties

• Accessible surface: 316.091
• Positive charged surface: 276.079
• Negative charged surface: 40.012
• Volume: 146.75
• Hydrophobic surface: 282.83
• Hydrophilic surface: 33.261

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1