NCID-ZINC01581722

MMsINC code: MMs02238980

• Type: Neutral
• Formula: C₈H₁₈N+
• SMILES: [NH+]1(CC(CC(C1)C)C)C
• InChI: InChI=1/C8H17N/c1-7-4-8(2)6-9(3)5-7/h7-8H,4-6H2,1-3H3/p+1/t7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=13.7971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.239 g/mol
• logS: -0.62173
• SlogP: 0.177
• Reactive groups: 0

Topological Properties

• Globularity: 0.261159
• Sterimol/B1: 2.22065
• Sterimol/B2: 2.37964
• Sterimol/B3: 3.97993
• Sterimol/B4: 6.11578
• Sterimol/L: 9.70702

Surface and Volume Properties

• Accessible surface: 336.704
• Positive charged surface: 296.443
• Negative charged surface: 40.2616
• Volume: 158.25
• Hydrophobic surface: 264.493
• Hydrophilic surface: 72.211

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