NCID-ZINC04934138

MMsINC code: MMs02416968

• Type: Neutral
• Formula: C₈H₁₆N+
• SMILES: [NH+]1(C2CC(CC2)C1)CC
• InChI: InChI=1/C8H15N/c1-2-9-6-7-3-4-8(9)5-7/h7-8H,2-6H2,1H3/p+1/t7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=25.7397 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.223 g/mol
• logS: -0.77057
• SlogP: 0.0735
• Reactive groups: 0

Topological Properties

• Globularity: 0.327312
• Sterimol/B1: 3.33294
• Sterimol/B2: 3.49874
• Sterimol/B3: 3.66624
• Sterimol/B4: 4.30574
• Sterimol/L: 9.42936

Surface and Volume Properties

• Accessible surface: 322.225
• Positive charged surface: 267.979
• Negative charged surface: 54.2463
• Volume: 149.75
• Hydrophobic surface: 275.746
• Hydrophilic surface: 46.479

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