NCID-ZINC01555815

MMsINC code: MMs02219423

• Type: Neutral
• Formula: C₆H₁₄N+
• SMILES: [NH+]1(CC1)C(C)(C)C
• InChI: InChI=1/C6H13N/c1-6(2,3)7-4-5-7/h4-5H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=35.6018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.185 g/mol
• logS: -0.59451
• SlogP: -0.3166
• Reactive groups: 1

Topological Properties

• Globularity: 0.505063
• Sterimol/B1: 1.969
• Sterimol/B2: 3.65312
• Sterimol/B3: 3.6545
• Sterimol/B4: 4.64625
• Sterimol/L: 7.8566

Surface and Volume Properties

• Accessible surface: 294.487
• Positive charged surface: 248.038
• Negative charged surface: 46.4483
• Volume: 126.875
• Hydrophobic surface: 235.425
• Hydrophilic surface: 59.062

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