NCID-ZINC05521603

MMsINC code: MMs02470539

• Type: Neutral
• Formula: C₈H₁₆N+
• SMILES: [NH+]1(CC(C=C(C1)C)C)C
• InChI: InChI=1/C8H15N/c1-7-4-8(2)6-9(3)5-7/h4,7H,5-6H2,1-3H3/p+1/t7-/m1/s1

Potential Energy
Epot(MMFF94)=11.6824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.223 g/mol
• logS: -0.21934
• SlogP: 0.0971
• Reactive groups: 0

Topological Properties

• Globularity: 0.15934
• Sterimol/B1: 2.53529
• Sterimol/B2: 2.55417
• Sterimol/B3: 3.24732
• Sterimol/B4: 6.89148
• Sterimol/L: 9.36201

Surface and Volume Properties

• Accessible surface: 343.261
• Positive charged surface: 287.536
• Negative charged surface: 55.7253
• Volume: 153.75
• Hydrophobic surface: 269.104
• Hydrophilic surface: 74.157

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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